├── .gitattributes ├── .gitignore ├── .travis.yml ├── AUTHORS ├── CMakeLists.txt ├── COPYING ├── CPackInit.cmake ├── CTestConfig.cmake ├── README ├── admin ├── .isreposource ├── GerritBuild.bat ├── InstallInfo.txt ├── InstallWelcome.txt ├── copyright.py ├── git-pre-commit ├── iwyu.imp ├── iwyu.sh ├── reformat_all.sh ├── uncrustify.cfg └── uncrustify.sh ├── cmake ├── CheckCCompilerFlag.cmake ├── CheckCXXCompilerFlag.cmake ├── FindEXTRAE.cmake ├── FindFFTW.cmake ├── FindNVML.cmake ├── FindOpenCL.cmake ├── FindPandoc.cmake ├── FindVMD.cmake ├── Platform │ ├── BlueGeneP-static-XL-C.cmake │ ├── BlueGeneQ-base.cmake │ ├── BlueGeneQ-static-XL-C.cmake │ ├── BlueGeneQ-static-XL-CXX.cmake │ ├── BlueGeneQ-static-bgclang-cxx.cmake │ ├── BlueGeneQ-static.cmake │ ├── Toolchain-Fujitsu-Sparc64-mpi.cmake │ ├── Toolchain-Fujitsu-Sparc64.cmake │ └── XeonPhi.cmake ├── TestAVXMaskload.c ├── TestAtomics.c ├── TestBlueGeneQ.c ├── TestClangVersion.c ├── TestFFTW2.c ├── TestFileOffsetBits.c ├── TestFloatFormat.cpp ├── TestFujitsuSparc64.c ├── TestInline.c ├── TestInlineASM_gcc_x86.c ├── TestLargeFiles.c.cmakein ├── TestMIC.c ├── TestMPI.c ├── TestPipes.c ├── TestQPX.c ├── TestRestrict.c ├── TestSIGUSR1.c ├── TestSchedAffinity.cmake ├── TestVMD.c ├── TestWinProcNum.c ├── TestWindowsFSeek.c ├── TestX86.c ├── TestXDR.c ├── ThreadMPI.cmake ├── VersionInfo.cmake.cmakein ├── cmake_uninstall.cmake.in ├── gmxBuildTypeASAN.cmake ├── gmxBuildTypeProfile.cmake ├── gmxBuildTypeReference.cmake ├── gmxBuildTypeReleaseWithAssert.cmake ├── gmxBuildTypeTSAN.cmake ├── gmxCFlags.cmake ├── gmxCPackUtilities.cmake ├── gmxConfigureVersionInfo.cmake ├── gmxCustomCommandUtilities.cmake ├── gmxDetectClang30.cmake ├── gmxDetectGpu.cmake ├── gmxDetectSimd.cmake ├── gmxDetectTargetArchitecture.cmake ├── gmxFindFlagsForSource.cmake ├── gmxGCC44O3BugWorkaround.cmake ├── gmxGenerateVersionInfo.cmake ├── gmxGetGmockTupleWorkaround.cmake ├── gmxManageBlueGene.cmake ├── gmxManageFFTLibraries.cmake ├── gmxManageFujitsuSparc64.cmake ├── gmxManageGPU.cmake ├── gmxManageLinearAlgebraLibraries.cmake ├── gmxManageMPI.cmake ├── gmxManageNvccConfig.cmake ├── gmxManageOpenCL.cmake ├── gmxManageOpenMP.cmake ├── gmxManageSharedLibraries.cmake ├── gmxManageSuffixes.cmake ├── gmxOptionUtilities.cmake ├── gmxSetBuildInformation.cmake ├── gmxTestAVXMaskload.cmake ├── gmxTestCXX11.cmake ├── gmxTestCompilerProblems.cmake ├── gmxTestFloatFormat.cmake ├── gmxTestInlineASM.cmake ├── gmxTestIsfinite.cmake ├── gmxTestLargeFiles.cmake ├── gmxTestLibXml2.cmake ├── gmxTestMPI_IN_PLACE.cmake ├── gmxTestPipes.cmake ├── gmxTestSignal.cmake ├── gmxTestSimd.cmake ├── gmxTestXDR.cmake ├── gmxTestZLib.cmake ├── gmxTestdlopen.cmake ├── gmxVersionInfo.cmake └── legacy_and_external.supp ├── docs ├── .gitattributes ├── CMakeLists.txt ├── OpenCLTODOList ├── buttondown.css ├── configure-markdown.cmake.in ├── dev-manual │ ├── dev-manual.md │ ├── formatting.md │ ├── gmxtree.md │ ├── includestyle.md │ ├── style.md │ ├── tools.md │ └── uncrustify.md ├── doxygen │ ├── .gitignore │ ├── CMakeLists.txt │ ├── Doxyfile-common.cmakein │ ├── Doxyfile-compact │ ├── Doxyfile-full.cmakein │ ├── Doxyfile-lib.cmakein │ ├── Doxyfile-user.cmakein │ ├── Doxyfile-version.cmakein │ ├── Doxyfile-xml.cmakein │ ├── DoxygenLayout.xml │ ├── RunDoxygen.cmake.cmakein │ ├── check-source.py │ ├── cycle-suppressions.txt │ ├── directories.cpp │ ├── doxygenxml.py │ ├── examples │ │ ├── doxygen-example-issues.cpp │ │ ├── doxygen-example-module.cpp │ │ ├── doxygen-example-scoping.cpp │ │ ├── doxygen-example.c │ │ └── doxygen-example.cpp │ ├── generateGraphs.cmake │ ├── gmxtree.py │ ├── graphbuilder.py │ ├── includesorter.py │ ├── lib │ │ ├── doxygen.md │ │ ├── modulegraph.md │ │ ├── simd.md │ │ ├── unittesting.md │ │ └── wrapperbinary.md │ ├── misc.cpp │ ├── reporter.py │ ├── suppressions.txt │ └── user │ │ ├── analysisdata.md │ │ ├── analysisframework.md │ │ ├── analysistemplate.md │ │ ├── codelayout.md │ │ ├── mainpage.md │ │ ├── selections.md │ │ └── usinglibrary.md ├── index.md ├── install-guide │ ├── CMakeLists.txt │ └── install-guide.md ├── linkcheckerrc ├── man │ ├── .gitignore │ ├── BuildManPages.cmake │ ├── CMakeLists.txt │ └── man7 │ │ └── gromacs.7.in ├── manual │ ├── CMakeLists.txt │ ├── README │ ├── UseLATEX.cmake │ ├── algorithms.tex │ ├── analyse.tex │ ├── averages.tex │ ├── defunits.tex │ ├── fancy.sty │ ├── files.tex │ ├── forcefield.tex │ ├── gmxmanual.cls │ ├── gromacs.tex │ ├── here.sty │ ├── hfill.ist │ ├── implement.tex │ ├── index.gmx │ ├── install.tex │ ├── intro.tex │ ├── macros.tex │ ├── mkmdp │ ├── monster.bib │ ├── picins.sty │ ├── plots │ │ ├── adress.png │ │ ├── angle.eps │ │ ├── angle.fig │ │ ├── bstretch.eps │ │ ├── bstretch.fig │ │ ├── chain.eps │ │ ├── chain.fig │ │ ├── compelsetup.pdf │ │ ├── dd-cells.eps │ │ ├── dd-cells.fig │ │ ├── dd-tric.eps │ │ ├── dd-tric.fig │ │ ├── decomp.eps │ │ ├── decomp.fig │ │ ├── dih-def.eps │ │ ├── dih-def.fig │ │ ├── dih.eps │ │ ├── dih.fig │ │ ├── distm.eps │ │ ├── drift-all.eps │ │ ├── drift-all.xvg │ │ ├── dssp.eps │ │ ├── dumaro.eps │ │ ├── dumaro.fig │ │ ├── dummies.eps │ │ ├── dummies.fig │ │ ├── dumtypes.eps │ │ ├── dumtypes.fig │ │ ├── equipotential.pdf │ │ ├── f-angle.eps │ │ ├── f-angle.xvg │ │ ├── f-bham.eps │ │ ├── f-bham.xvg │ │ ├── f-bond.eps │ │ ├── f-bond.xvg │ │ ├── f-dih.eps │ │ ├── f-dih.xvg │ │ ├── f-dr.eps │ │ ├── f-dr.xvg │ │ ├── f-imps.eps │ │ ├── f-imps.xvg │ │ ├── f-lj.eps │ │ ├── f-lj.xvg │ │ ├── f-morse.eps │ │ ├── f-morse.xvg │ │ ├── f-pr.eps │ │ ├── f-pr.xvg │ │ ├── f-rbs.eps │ │ ├── f-rbs.xvg │ │ ├── fbposres.eps │ │ ├── fbposres.xvg │ │ ├── fig-02.eps │ │ ├── fig-04.eps │ │ ├── flowchart.eps │ │ ├── fp-highres.eps │ │ ├── fp-highres.jpg │ │ ├── free1.eps │ │ ├── free1.fig │ │ ├── free2.eps │ │ ├── free2.fig │ │ ├── gaussians.pdf │ │ ├── hbond-insert.eps │ │ ├── hbond-insert.fig │ │ ├── hbond.eps │ │ ├── hbond.fig │ │ ├── hpr-wheel.eps │ │ ├── int-mat.eps │ │ ├── leapfrog.eps │ │ ├── lincs.eps │ │ ├── maxwell.eps │ │ ├── maxwell.xvg │ │ ├── mdpar.eps │ │ ├── mpmd-pme.eps │ │ ├── mpmd-pme.fig │ │ ├── msdwater.eps │ │ ├── msdwater.xvg │ │ ├── myvi │ │ ├── ngmxdump.eps │ │ ├── nstric.eps │ │ ├── nstric.fig │ │ ├── par-lincs2.eps │ │ ├── par-lincs2.fig │ │ ├── parsort.eps │ │ ├── parsort.fig │ │ ├── pbctric.eps │ │ ├── pbctric.fig │ │ ├── peregrine.jpg │ │ ├── phipsi.eps │ │ ├── phipsi.fig │ │ ├── pull.eps │ │ ├── pullref.eps │ │ ├── rama.eps │ │ ├── rama.xvg │ │ ├── rdf.eps │ │ ├── rdf.fig │ │ ├── rdfO-O.eps │ │ ├── rdfO-O.xvg │ │ ├── rhododec.eps │ │ ├── rhododec.ogl │ │ ├── ring-imp.eps │ │ ├── ring-imp.fig │ │ ├── ring.eps │ │ ├── rotation.pdf │ │ ├── sgangle.pdf │ │ ├── sgangle.svg │ │ ├── shiftf.eps │ │ ├── softcore.eps │ │ ├── softcore.xvg │ │ ├── subst-im.eps │ │ ├── subst-im.fig │ │ ├── tetra-im.eps │ │ ├── tetra-im.fig │ │ ├── truncoct.eps │ │ ├── truncoct.ogl │ │ ├── vcrf.eps │ │ ├── vcrf.xvg │ │ ├── verlet-drift.eps │ │ ├── verlet-drift.xvg │ │ └── vsite-4fdn.eps │ ├── programs.tex │ ├── proteins.bst │ ├── special.tex │ ├── subindex │ ├── topology.tex │ ├── underscore.sty │ └── unpubl.bib ├── old-html │ ├── BuildHtmlHelp.cmake │ ├── CMakeLists.txt │ ├── footer.html │ ├── header.html.in │ ├── images │ │ ├── flow_down.gif │ │ ├── flow_downleft.gif │ │ ├── flow_hline.gif │ │ ├── flow_left.gif │ │ ├── flow_leftright.gif │ │ ├── flow_leftrightdown.gif │ │ ├── flow_leftrightup.gif │ │ ├── flow_leftup.gif │ │ ├── flow_right+left.gif │ │ ├── flow_right.gif │ │ ├── flow_rightleftdown.gif │ │ ├── flow_uprightleft.gif │ │ ├── flow_vline.gif │ │ ├── flow_vrule.gif │ │ ├── gmxlogo_small.jpg │ │ ├── plotje.gif │ │ └── xvgr.gif │ ├── links.dat │ ├── online.html │ └── online │ │ ├── cpt.html │ │ ├── dat.html │ │ ├── dlg.html │ │ ├── edi.html │ │ ├── edo.html │ │ ├── edr.html │ │ ├── ene.html │ │ ├── eps.html │ │ ├── files.html │ │ ├── flow.html │ │ ├── g96.html │ │ ├── getting_started.html │ │ ├── gro.html │ │ ├── hdb.html │ │ ├── itp.html │ │ ├── log.html │ │ ├── m2p.html │ │ ├── map.html │ │ ├── mdp.html │ │ ├── mdp_opt.html │ │ ├── mtx.html │ │ ├── ndx.html │ │ ├── options.html │ │ ├── out.html │ │ ├── pdb.html │ │ ├── rtp.html │ │ ├── style.css │ │ ├── tex.html │ │ ├── tng.html │ │ ├── top.html │ │ ├── tpr.html │ │ ├── trr.html │ │ ├── xpm.html │ │ ├── xtc.html │ │ └── xvg.html └── user-guide │ ├── CMakeLists.txt │ ├── main.md │ └── opencl.md ├── scripts ├── .gitignore ├── CMakeLists.txt ├── GMXRC.bash.cmakein ├── GMXRC.cmakein ├── GMXRC.csh.cmakein ├── GMXRC.zsh.cmakein ├── checkheaders.sh ├── demux.pl ├── grompplog2top ├── make_gromos_bon.pl ├── make_gromos_nb.pl ├── make_gromos_rtp.pl ├── make_gromos_rtp.py └── xplor2gmx.pl ├── share ├── CMakeLists.txt ├── README.tutor ├── README_FreeEnergyModifications.txt ├── template │ ├── CMakeLists.txt │ ├── CMakeLists.txt.template │ ├── Makefile.pkg │ ├── README │ ├── cmake │ │ └── FindGROMACS.cmake │ └── template.cpp └── top │ ├── README │ ├── amber03.ff │ ├── aminoacids.arn │ ├── aminoacids.c.tdb │ ├── aminoacids.hdb │ ├── aminoacids.n.tdb │ ├── aminoacids.r2b │ ├── aminoacids.rtp │ ├── aminoacids.vsd │ ├── atomtypes.atp │ ├── dna.arn │ ├── dna.hdb │ ├── dna.r2b │ ├── dna.rtp │ ├── ffbonded.itp │ ├── ffnonbonded.itp │ ├── forcefield.doc │ ├── forcefield.itp │ ├── gbsa.itp │ ├── ions.itp │ ├── rna.arn │ ├── rna.hdb │ ├── rna.r2b │ ├── rna.rtp │ ├── spc.itp │ ├── spce.itp │ ├── tip3p.itp │ ├── tip4p.itp │ ├── tip4pew.itp │ ├── tip5p.itp │ ├── urea.itp │ └── watermodels.dat │ ├── amber94.ff │ ├── aminoacids.arn │ ├── aminoacids.c.tdb │ ├── aminoacids.hdb │ ├── aminoacids.n.tdb │ ├── aminoacids.r2b │ ├── aminoacids.rtp │ ├── aminoacids.vsd │ ├── atomtypes.atp │ ├── dna.arn │ ├── dna.hdb │ ├── dna.r2b │ ├── dna.rtp │ ├── ffbonded.itp │ ├── ffnonbonded.itp │ ├── forcefield.doc │ ├── forcefield.itp │ ├── gbsa.itp │ ├── ions.itp │ ├── rna.arn │ ├── rna.hdb │ ├── rna.r2b │ ├── rna.rtp │ ├── spc.itp │ ├── spce.itp │ ├── tip3p.itp │ ├── tip4p.itp │ ├── tip4pew.itp │ ├── tip5p.itp │ ├── urea.itp │ └── watermodels.dat │ ├── amber96.ff │ ├── aminoacids.arn │ ├── aminoacids.c.tdb │ ├── aminoacids.hdb │ ├── aminoacids.n.tdb │ ├── aminoacids.r2b │ ├── aminoacids.rtp │ ├── aminoacids.vsd │ ├── atomtypes.atp │ ├── dna.arn │ ├── dna.hdb │ ├── dna.r2b │ ├── dna.rtp │ ├── ffbonded.itp │ ├── ffnonbonded.itp │ ├── forcefield.doc │ ├── forcefield.itp │ ├── gbsa.itp │ ├── ions.itp │ ├── rna.arn │ ├── rna.hdb │ ├── rna.r2b │ ├── rna.rtp │ ├── spc.itp │ ├── spce.itp │ ├── tip3p.itp │ ├── tip4p.itp │ ├── tip4pew.itp │ ├── tip5p.itp │ ├── urea.itp │ └── watermodels.dat │ ├── amber99.ff │ ├── aminoacids.arn │ ├── aminoacids.c.tdb │ ├── aminoacids.hdb │ ├── aminoacids.n.tdb │ ├── aminoacids.r2b │ ├── aminoacids.rtp │ ├── aminoacids.vsd │ ├── atomtypes.atp │ ├── dna.arn │ ├── dna.hdb │ ├── dna.r2b │ ├── dna.rtp │ ├── ffbonded.itp │ ├── ffnonbonded.itp │ ├── forcefield.doc │ ├── forcefield.itp │ ├── gbsa.itp │ ├── ions.itp │ ├── rna.arn │ ├── rna.hdb │ ├── rna.r2b │ ├── rna.rtp │ ├── spc.itp │ ├── spce.itp │ ├── tip3p.itp │ ├── tip4p.itp │ ├── tip4pew.itp │ ├── tip5p.itp │ ├── urea.itp │ └── watermodels.dat │ ├── amber99sb-ildn.ff │ ├── aminoacids.arn │ ├── aminoacids.c.tdb │ ├── aminoacids.hdb │ ├── aminoacids.n.tdb │ ├── aminoacids.r2b │ ├── aminoacids.rtp │ ├── aminoacids.vsd │ ├── atomtypes.atp │ ├── dna.arn │ ├── dna.hdb │ ├── dna.r2b │ ├── dna.rtp │ ├── ffbonded.itp │ ├── ffnonbonded.itp │ ├── forcefield.doc │ ├── forcefield.itp │ ├── gbsa.itp │ ├── ions.itp │ ├── rna.arn │ ├── rna.hdb │ ├── rna.r2b │ ├── rna.rtp │ ├── spc.itp │ ├── spce.itp │ ├── tip3p.itp │ ├── tip4p.itp │ ├── tip4pew.itp │ ├── tip5p.itp │ ├── urea.itp │ └── watermodels.dat │ ├── amber99sb.ff │ ├── aminoacids.arn │ ├── aminoacids.c.tdb │ ├── aminoacids.hdb │ ├── aminoacids.n.tdb │ ├── aminoacids.r2b │ ├── aminoacids.rtp │ ├── aminoacids.vsd │ ├── atomtypes.atp │ ├── dna.arn │ ├── dna.hdb │ ├── dna.r2b │ ├── dna.rtp │ ├── ffbonded.itp │ ├── ffnonbonded.itp │ ├── forcefield.doc │ ├── forcefield.itp │ ├── gbsa.itp │ ├── ions.itp │ ├── rna.arn │ ├── rna.hdb │ ├── rna.r2b │ ├── rna.rtp │ ├── spc.itp │ ├── spce.itp │ ├── tip3p.itp │ ├── tip4p.itp │ ├── tip4pew.itp │ ├── tip5p.itp │ ├── urea.itp │ └── watermodels.dat │ ├── amberGS.ff │ ├── aminoacids.arn │ ├── aminoacids.c.tdb │ ├── aminoacids.hdb │ ├── aminoacids.n.tdb │ ├── aminoacids.r2b │ ├── aminoacids.rtp │ ├── aminoacids.vsd │ ├── atomtypes.atp │ ├── dna.arn │ ├── dna.hdb │ ├── dna.r2b │ ├── dna.rtp │ ├── ffbonded.itp │ ├── ffnonbonded.itp │ ├── forcefield.doc │ ├── forcefield.itp │ ├── gbsa.itp │ ├── ions.itp │ ├── rna.arn │ ├── rna.hdb │ ├── rna.r2b │ ├── rna.rtp │ ├── spc.itp │ ├── spce.itp │ ├── tip3p.itp │ ├── tip4p.itp │ ├── tip4pew.itp │ ├── tip5p.itp │ ├── urea.itp │ └── watermodels.dat │ ├── atom_nom.tbl │ ├── atommass.dat │ ├── bonds.dlg │ ├── bromacs.dat │ ├── ca-shift.dat │ ├── cb-shift.dat │ ├── charmm27.ff │ ├── aminoacids.arn │ ├── aminoacids.c.tdb │ ├── aminoacids.hdb │ ├── aminoacids.n.tdb │ ├── aminoacids.r2b │ ├── aminoacids.rtp │ ├── aminoacids.vsd │ ├── atomtypes.atp │ ├── cmap.itp │ ├── dna.arn │ ├── dna.c.tdb │ ├── dna.hdb │ ├── dna.n.tdb │ ├── dna.rtp │ ├── ffbonded.itp │ ├── ffnabonded.itp │ ├── ffnanonbonded.itp │ ├── ffnonbonded.itp │ ├── forcefield.doc │ ├── forcefield.itp │ ├── gb.itp │ ├── ions.itp │ ├── lipids.hdb │ ├── lipids.rtp │ ├── rna.arn │ ├── rna.c.tdb │ ├── rna.hdb │ ├── rna.n.tdb │ ├── rna.r2b │ ├── rna.rtp │ ├── spc.itp │ ├── spce.itp │ ├── tip3p.itp │ ├── tip4p.itp │ ├── tip5p.itp │ ├── tips3p.itp │ └── watermodels.dat │ ├── co-shift.dat │ ├── defselection.dat │ ├── dgsolv.dat │ ├── edissoc.dat │ ├── electroneg.dat │ ├── elements.dat │ ├── export.dlg │ ├── ffG43a1.itp │ ├── ffG43a2.itp │ ├── ffG45a3.itp │ ├── ffG53a5.itp │ ├── ffG53a6.itp │ ├── ffoplsaa-n.tst │ ├── ffoplsaa.itp │ ├── flexspc.itp │ ├── flexspce.itp │ ├── flexwat-ferguson.itp │ ├── gromos43a1.ff │ ├── aminoacids.c.tdb │ ├── aminoacids.hdb │ ├── aminoacids.n.tdb │ ├── aminoacids.r2b │ ├── aminoacids.rtp │ ├── aminoacids.vsd │ ├── atomtypes.atp │ ├── ff_dum.itp │ ├── ffbonded.itp │ ├── ffnonbonded.itp │ ├── forcefield.doc │ ├── forcefield.itp │ ├── ions.itp │ ├── methanol.itp │ ├── methanol216.gro │ ├── spc.itp │ ├── spce.itp │ ├── tip3p.itp │ ├── tip4p.itp │ └── watermodels.dat │ ├── gromos43a2.ff │ ├── aminoacids.c.tdb │ ├── aminoacids.hdb │ ├── aminoacids.n.tdb │ ├── aminoacids.r2b │ ├── aminoacids.rtp │ ├── aminoacids.vsd │ ├── atomtypes.atp │ ├── ff_dum.itp │ ├── ffbonded.itp │ ├── ffnonbonded.itp │ ├── forcefield.doc │ ├── forcefield.itp │ ├── ions.itp │ ├── spc.itp │ ├── spce.itp │ ├── tip3p.itp │ ├── tip4p.itp │ └── watermodels.dat │ ├── gromos45a3.ff │ ├── aminoacids.c.tdb │ ├── aminoacids.hdb │ ├── aminoacids.n.tdb │ ├── aminoacids.r2b │ ├── aminoacids.rtp │ ├── aminoacids.vsd │ ├── atomtypes.atp │ ├── ff_dum.itp │ ├── ffbonded.itp │ ├── ffnonbonded.itp │ ├── forcefield.doc │ ├── forcefield.itp │ ├── ions.itp │ ├── spc.itp │ ├── spce.itp │ ├── tip3p.itp │ ├── tip4p.itp │ └── watermodels.dat │ ├── gromos53a5.ff │ ├── aminoacids.c.tdb │ ├── aminoacids.hdb │ ├── aminoacids.n.tdb │ ├── aminoacids.r2b │ ├── aminoacids.rtp │ ├── aminoacids.vsd │ ├── atomname2type.n2t │ ├── atomtypes.atp │ ├── ff_dum.itp │ ├── ffbonded.itp │ ├── ffnonbonded.itp │ ├── forcefield.doc │ ├── forcefield.itp │ ├── ions.itp │ ├── spc.itp │ ├── spce.itp │ ├── tip3p.itp │ ├── tip4p.itp │ └── watermodels.dat │ ├── gromos53a6.ff │ ├── aminoacids.c.tdb │ ├── aminoacids.hdb │ ├── aminoacids.n.tdb │ ├── aminoacids.r2b │ ├── aminoacids.rtp │ ├── aminoacids.vsd │ ├── atomtypes.atp │ ├── ff_dum.itp │ ├── ffbonded.itp │ ├── ffnonbonded.itp │ ├── forcefield.doc │ ├── forcefield.itp │ ├── ions.itp │ ├── spc.itp │ ├── spce.itp │ ├── tip3p.itp │ ├── tip4p.itp │ └── watermodels.dat │ ├── gromos54a7.ff │ ├── aminoacids.c.tdb │ ├── aminoacids.hdb │ ├── aminoacids.n.tdb │ ├── aminoacids.r2b │ ├── aminoacids.rtp │ ├── aminoacids.vsd │ ├── atomtypes.atp │ ├── dppc.itp │ ├── ff_dum.itp │ ├── ffbonded.itp │ ├── ffnonbonded.itp │ ├── forcefield.doc │ ├── forcefield.itp │ ├── ions.itp │ ├── popc.itp │ ├── spc.itp │ ├── spce.itp │ ├── tip3p.itp │ ├── tip4p.itp │ ├── tmcl.itp │ └── watermodels.dat │ ├── gurgle.dat │ ├── ha-shift.dat │ ├── ions.itp │ ├── nsfactor.dat │ ├── oplsaa.ff │ ├── 1propanol.itp │ ├── aminoacids.c.tdb │ ├── aminoacids.hdb │ ├── aminoacids.n.tdb │ ├── aminoacids.r2b │ ├── aminoacids.rtp │ ├── aminoacids.vsd │ ├── atomname2type.n2t │ ├── atomtypes.atp │ ├── ethanol.itp │ ├── ffbonded.itp │ ├── ffnonbonded.itp │ ├── forcefield.doc │ ├── forcefield.itp │ ├── gbsa.itp │ ├── ions.itp │ ├── methanol.itp │ ├── spc.itp │ ├── spce.itp │ ├── tip3p.itp │ ├── tip4p.itp │ ├── tip5p.itp │ ├── tip5pe.itp │ └── watermodels.dat │ ├── phbres.dat │ ├── ps.m2p │ ├── random.dat │ ├── refi_aa.dat │ ├── residues.dtd │ ├── residues.xml │ ├── residuetypes.dat │ ├── sfactor.dat │ ├── spc.itp │ ├── spc216.gro │ ├── spce.itp │ ├── specbond.dat │ ├── ss.map │ ├── surface.dat │ ├── sw.itp │ ├── table6-10.xvg │ ├── table6-11.xvg │ ├── table6-12.xvg │ ├── table6-8.xvg │ ├── table6-9.xvg │ ├── tip3p.itp │ ├── tip4p.gro │ ├── tip4p.itp │ ├── tip5p.gro │ ├── vdw-msms.dat │ ├── vdwradii.dat │ └── xlateat.dat ├── src ├── .gitignore ├── CMakeLists.txt ├── GetCompilerInfo.cmake ├── buildinfo.h.cmakein ├── config.h.cmakein ├── contrib │ ├── CMakeLists.txt │ ├── README │ ├── anaf.c │ ├── calcfdev.c │ ├── compnl.c │ ├── do_multiprot.c │ ├── do_shift.c │ ├── ehanal.c │ ├── ehdata.c │ ├── ehdata.h │ ├── ehole.c │ ├── fftw │ │ ├── .gitattributes │ │ ├── CMakeLists.txt │ │ └── fftw-download.cmake.cmakein │ ├── g_anavel.c │ ├── gen_table.c │ ├── gmx_sdf.c │ ├── gmx_stats_test.c │ ├── hexamer.c │ ├── hrefify.c │ ├── intest.f │ ├── mkice.c │ ├── random.c │ ├── scripts │ │ ├── amber2gmxff │ │ ├── amber2gmxrtp │ │ ├── comment-pairs │ │ ├── ffamber-c.tdb │ │ ├── ffamber-n.tdb │ │ ├── ffamber.atp │ │ ├── ffamber.hdb │ │ ├── ffamber.itp │ │ ├── ffamber.rtp │ │ ├── ffamberbon.itp │ │ ├── ffambernb.itp │ │ ├── sort-hdb │ │ └── xlateat.dat │ ├── test.c │ ├── test_fatal.c │ ├── testfft.c │ ├── testlr.c │ ├── testtab.c │ ├── testxml.c │ ├── timefft.c │ └── total.f ├── external │ ├── .gitattributes │ ├── Random123-1.08 │ │ ├── LICENSE │ │ ├── README │ │ └── include │ │ │ └── Random123 │ │ │ ├── array.h │ │ │ ├── features │ │ │ └── compilerfeatures.h │ │ │ └── threefry.h │ ├── boost │ │ ├── README │ │ └── boost │ │ │ ├── assert.hpp │ │ │ ├── checked_delete.hpp │ │ │ ├── config.hpp │ │ │ ├── config │ │ │ ├── abi │ │ │ │ ├── borland_prefix.hpp │ │ │ │ ├── borland_suffix.hpp │ │ │ │ ├── msvc_prefix.hpp │ │ │ │ └── msvc_suffix.hpp │ │ │ ├── abi_prefix.hpp │ │ │ ├── abi_suffix.hpp │ │ │ ├── auto_link.hpp │ │ │ ├── compiler │ │ │ │ ├── borland.hpp │ │ │ │ ├── clang.hpp │ │ │ │ ├── codegear.hpp │ │ │ │ ├── comeau.hpp │ │ │ │ ├── common_edg.hpp │ │ │ │ ├── compaq_cxx.hpp │ │ │ │ ├── cray.hpp │ │ │ │ ├── digitalmars.hpp │ │ │ │ ├── gcc.hpp │ │ │ │ ├── gcc_xml.hpp │ │ │ │ ├── generic.hpp │ │ │ │ ├── greenhills.hpp │ │ │ │ ├── hp_acc.hpp │ │ │ │ ├── intel.hpp │ │ │ │ ├── kai.hpp │ │ │ │ ├── metrowerks.hpp │ │ │ │ ├── mpw.hpp │ │ │ │ ├── nvcc.hpp │ │ │ │ ├── pathscale.hpp │ │ │ │ ├── pgi.hpp │ │ │ │ ├── sgi_mipspro.hpp │ │ │ │ ├── sunpro_cc.hpp │ │ │ │ ├── vacpp.hpp │ │ │ │ └── visualc.hpp │ │ │ ├── no_tr1 │ │ │ │ ├── cmath.hpp │ │ │ │ ├── complex.hpp │ │ │ │ ├── functional.hpp │ │ │ │ ├── memory.hpp │ │ │ │ └── utility.hpp │ │ │ ├── platform │ │ │ │ ├── aix.hpp │ │ │ │ ├── amigaos.hpp │ │ │ │ ├── beos.hpp │ │ │ │ ├── bsd.hpp │ │ │ │ ├── cray.hpp │ │ │ │ ├── cygwin.hpp │ │ │ │ ├── hpux.hpp │ │ │ │ ├── irix.hpp │ │ │ │ ├── linux.hpp │ │ │ │ ├── macos.hpp │ │ │ │ ├── qnxnto.hpp │ │ │ │ ├── solaris.hpp │ │ │ │ ├── symbian.hpp │ │ │ │ ├── vms.hpp │ │ │ │ ├── vxworks.hpp │ │ │ │ └── win32.hpp │ │ │ ├── posix_features.hpp │ │ │ ├── requires_threads.hpp │ │ │ ├── select_compiler_config.hpp │ │ │ ├── select_platform_config.hpp │ │ │ ├── select_stdlib_config.hpp │ │ │ ├── stdlib │ │ │ │ ├── dinkumware.hpp │ │ │ │ ├── libcomo.hpp │ │ │ │ ├── libcpp.hpp │ │ │ │ ├── libstdcpp3.hpp │ │ │ │ ├── modena.hpp │ │ │ │ ├── msl.hpp │ │ │ │ ├── roguewave.hpp │ │ │ │ ├── sgi.hpp │ │ │ │ ├── stlport.hpp │ │ │ │ └── vacpp.hpp │ │ │ ├── suffix.hpp │ │ │ ├── user.hpp │ │ │ └── warning_disable.hpp │ │ │ ├── current_function.hpp │ │ │ ├── detail │ │ │ ├── interlocked.hpp │ │ │ ├── lightweight_mutex.hpp │ │ │ ├── sp_typeinfo.hpp │ │ │ └── workaround.hpp │ │ │ ├── exception │ │ │ ├── all.hpp │ │ │ ├── current_exception_cast.hpp │ │ │ ├── detail │ │ │ │ ├── attribute_noreturn.hpp │ │ │ │ ├── clone_current_exception.hpp │ │ │ │ ├── error_info_impl.hpp │ │ │ │ ├── exception_ptr.hpp │ │ │ │ ├── is_output_streamable.hpp │ │ │ │ ├── object_hex_dump.hpp │ │ │ │ └── type_info.hpp │ │ │ ├── diagnostic_information.hpp │ │ │ ├── errinfo_api_function.hpp │ │ │ ├── errinfo_at_line.hpp │ │ │ ├── errinfo_errno.hpp │ │ │ ├── errinfo_file_handle.hpp │ │ │ ├── errinfo_file_name.hpp │ │ │ ├── errinfo_file_open_mode.hpp │ │ │ ├── errinfo_nested_exception.hpp │ │ │ ├── errinfo_type_info_name.hpp │ │ │ ├── error_info.hpp │ │ │ ├── exception.hpp │ │ │ ├── get_error_info.hpp │ │ │ ├── info.hpp │ │ │ ├── to_string.hpp │ │ │ └── to_string_stub.hpp │ │ │ ├── exception_ptr.hpp │ │ │ ├── memory_order.hpp │ │ │ ├── scoped_ptr.hpp │ │ │ ├── shared_ptr.hpp │ │ │ ├── smart_ptr │ │ │ ├── bad_weak_ptr.hpp │ │ │ ├── detail │ │ │ │ ├── atomic_count.hpp │ │ │ │ ├── atomic_count_gcc.hpp │ │ │ │ ├── atomic_count_gcc_x86.hpp │ │ │ │ ├── atomic_count_pthreads.hpp │ │ │ │ ├── atomic_count_sync.hpp │ │ │ │ ├── atomic_count_win32.hpp │ │ │ │ ├── lightweight_mutex.hpp │ │ │ │ ├── lwm_nop.hpp │ │ │ │ ├── lwm_pthreads.hpp │ │ │ │ ├── lwm_win32_cs.hpp │ │ │ │ ├── operator_bool.hpp │ │ │ │ ├── shared_count.hpp │ │ │ │ ├── shared_ptr_nmt.hpp │ │ │ │ ├── sp_convertible.hpp │ │ │ │ ├── sp_counted_base.hpp │ │ │ │ ├── sp_counted_base_acc_ia64.hpp │ │ │ │ ├── sp_counted_base_aix.hpp │ │ │ │ ├── sp_counted_base_cw_ppc.hpp │ │ │ │ ├── sp_counted_base_gcc_ia64.hpp │ │ │ │ ├── sp_counted_base_gcc_mips.hpp │ │ │ │ ├── sp_counted_base_gcc_ppc.hpp │ │ │ │ ├── sp_counted_base_gcc_sparc.hpp │ │ │ │ ├── sp_counted_base_gcc_x86.hpp │ │ │ │ ├── sp_counted_base_nt.hpp │ │ │ │ ├── sp_counted_base_pt.hpp │ │ │ │ ├── sp_counted_base_snc_ps3.hpp │ │ │ │ ├── sp_counted_base_spin.hpp │ │ │ │ ├── sp_counted_base_sync.hpp │ │ │ │ ├── sp_counted_base_vacpp_ppc.hpp │ │ │ │ ├── sp_counted_base_w32.hpp │ │ │ │ ├── sp_counted_impl.hpp │ │ │ │ ├── sp_has_sync.hpp │ │ │ │ ├── sp_nullptr_t.hpp │ │ │ │ ├── spinlock.hpp │ │ │ │ ├── spinlock_gcc_arm.hpp │ │ │ │ ├── spinlock_nt.hpp │ │ │ │ ├── spinlock_pool.hpp │ │ │ │ ├── spinlock_pt.hpp │ │ │ │ ├── spinlock_sync.hpp │ │ │ │ ├── spinlock_w32.hpp │ │ │ │ └── yield_k.hpp │ │ │ ├── scoped_ptr.hpp │ │ │ └── shared_ptr.hpp │ │ │ ├── throw_exception.hpp │ │ │ ├── utility │ │ │ ├── addressof.hpp │ │ │ └── enable_if.hpp │ │ │ └── version.hpp │ ├── fftpack │ │ ├── README │ │ ├── fftpack.c │ │ └── fftpack.h │ ├── gmock-1.7.0 │ │ ├── CMakeLists.txt │ │ ├── LICENSE │ │ ├── README │ │ ├── README.Gromacs │ │ ├── gtest │ │ │ ├── LICENSE │ │ │ ├── README │ │ │ ├── include │ │ │ │ └── gtest │ │ │ │ │ ├── gtest-death-test.h │ │ │ │ │ ├── gtest-message.h │ │ │ │ │ ├── gtest-param-test.h │ │ │ │ │ ├── gtest-printers.h │ │ │ │ │ ├── gtest-spi.h │ │ │ │ │ ├── gtest-test-part.h │ │ │ │ │ ├── gtest-typed-test.h │ │ │ │ │ ├── gtest.h │ │ │ │ │ ├── gtest_pred_impl.h │ │ │ │ │ ├── gtest_prod.h │ │ │ │ │ └── internal │ │ │ │ │ ├── gtest-death-test-internal.h │ │ │ │ │ ├── gtest-filepath.h │ │ │ │ │ ├── gtest-internal.h │ │ │ │ │ ├── gtest-linked_ptr.h │ │ │ │ │ ├── gtest-param-util-generated.h │ │ │ │ │ ├── gtest-param-util.h │ │ │ │ │ ├── gtest-port.h │ │ │ │ │ ├── gtest-string.h │ │ │ │ │ ├── gtest-tuple.h │ │ │ │ │ └── gtest-type-util.h │ │ │ └── src │ │ │ │ ├── gtest-all.cc │ │ │ │ ├── gtest-death-test.cc │ │ │ │ ├── gtest-filepath.cc │ │ │ │ ├── gtest-internal-inl.h │ │ │ │ ├── gtest-port.cc │ │ │ │ ├── gtest-printers.cc │ │ │ │ ├── gtest-test-part.cc │ │ │ │ ├── gtest-typed-test.cc │ │ │ │ ├── gtest.cc │ │ │ │ └── gtest_main.cc │ │ ├── include │ │ │ └── gmock │ │ │ │ ├── gmock-actions.h │ │ │ │ ├── gmock-cardinalities.h │ │ │ │ ├── gmock-generated-actions.h │ │ │ │ ├── gmock-generated-function-mockers.h │ │ │ │ ├── gmock-generated-matchers.h │ │ │ │ ├── gmock-generated-nice-strict.h │ │ │ │ ├── gmock-matchers.h │ │ │ │ ├── gmock-more-actions.h │ │ │ │ ├── gmock-more-matchers.h │ │ │ │ ├── gmock-spec-builders.h │ │ │ │ ├── gmock.h │ │ │ │ └── internal │ │ │ │ ├── gmock-generated-internal-utils.h │ │ │ │ ├── gmock-internal-utils.h │ │ │ │ └── gmock-port.h │ │ └── src │ │ │ ├── gmock-all.cc │ │ │ ├── gmock-cardinalities.cc │ │ │ ├── gmock-internal-utils.cc │ │ │ ├── gmock-matchers.cc │ │ │ ├── gmock-spec-builders.cc │ │ │ ├── gmock.cc │ │ │ └── gmock_main.cc │ ├── lmfit │ │ ├── README │ │ ├── lmcurve.c │ │ ├── lmcurve.h │ │ ├── lmmin.c │ │ ├── lmmin.h │ │ └── lmstruct.h │ ├── thread_mpi │ │ ├── include │ │ │ ├── thread_mpi.h │ │ │ ├── thread_mpi │ │ │ │ ├── atomic.h │ │ │ │ ├── atomic │ │ │ │ │ ├── cce.h │ │ │ │ │ ├── cce_intrinsics.h │ │ │ │ │ ├── cce_spinlock.h │ │ │ │ │ ├── cycles.h │ │ │ │ │ ├── derived.h │ │ │ │ │ ├── fujitsu_sparc64.h │ │ │ │ │ ├── gcc.h │ │ │ │ │ ├── gcc_ia64.h │ │ │ │ │ ├── gcc_intrinsics.h │ │ │ │ │ ├── gcc_ppc.h │ │ │ │ │ ├── gcc_spinlock.h │ │ │ │ │ ├── gcc_x86.h │ │ │ │ │ ├── msvc.h │ │ │ │ │ ├── suncc-sparc.h │ │ │ │ │ └── xlc_ppc.h │ │ │ │ ├── barrier.h │ │ │ │ ├── collective.h │ │ │ │ ├── event.h │ │ │ │ ├── hwinfo.h │ │ │ │ ├── list.h │ │ │ │ ├── lock.h │ │ │ │ ├── mpi_bindings.h │ │ │ │ ├── mutex.h │ │ │ │ ├── numa_malloc.h │ │ │ │ ├── system_error.h │ │ │ │ ├── threads.h │ │ │ │ ├── tmpi.h │ │ │ │ ├── visibility.h │ │ │ │ └── wait.h │ │ │ └── tmpi.h │ │ └── src │ │ │ ├── alltoall.c │ │ │ ├── atomic.c │ │ │ ├── barrier.c │ │ │ ├── bcast.c │ │ │ ├── collective.c │ │ │ ├── collective.h │ │ │ ├── comm.c │ │ │ ├── errhandler.c │ │ │ ├── event.c │ │ │ ├── gather.c │ │ │ ├── group.c │ │ │ ├── impl.h │ │ │ ├── list.c │ │ │ ├── lock.c │ │ │ ├── numa_malloc.c │ │ │ ├── once.c │ │ │ ├── p2p.h │ │ │ ├── p2p_buffer.c │ │ │ ├── p2p_protocol.c │ │ │ ├── p2p_send_recv.c │ │ │ ├── p2p_wait.c │ │ │ ├── profile.c │ │ │ ├── profile.h │ │ │ ├── pthreads.c │ │ │ ├── pthreads.h │ │ │ ├── reduce.c │ │ │ ├── reduce_fast.c │ │ │ ├── scan.c │ │ │ ├── scatter.c │ │ │ ├── settings.h │ │ │ ├── system_error.cpp │ │ │ ├── tmpi_init.c │ │ │ ├── tmpi_malloc.c │ │ │ ├── tmpi_ops.h │ │ │ ├── topology.c │ │ │ ├── type.c │ │ │ ├── unused.h │ │ │ ├── winthreads.c │ │ │ └── winthreads.h │ ├── tng_io │ │ ├── AUTHORS │ │ ├── BuildTNG.cmake │ │ ├── CMakeLists.txt │ │ ├── COPYING │ │ ├── Doxyfile.in │ │ ├── INSTALL │ │ ├── Trajectoryformatspecification.mk │ │ ├── example_files │ │ │ └── tng_example.tng │ │ ├── include │ │ │ ├── compression │ │ │ │ ├── bwlzh.h │ │ │ │ ├── bwt.h │ │ │ │ ├── coder.h │ │ │ │ ├── dict.h │ │ │ │ ├── fixpoint.h │ │ │ │ ├── huffman.h │ │ │ │ ├── lz77.h │ │ │ │ ├── merge_sort.h │ │ │ │ ├── mtf.h │ │ │ │ ├── my64bit.h │ │ │ │ ├── rle.h │ │ │ │ ├── tng_compress.h │ │ │ │ ├── vals16.h │ │ │ │ ├── warnmalloc.h │ │ │ │ └── widemuldiv.h │ │ │ └── tng │ │ │ │ ├── md5.h │ │ │ │ ├── tng_io.h │ │ │ │ ├── tng_io.hpp │ │ │ │ ├── tng_io_fwd.h │ │ │ │ └── version.h.in │ │ └── src │ │ │ ├── CMakeLists.txt │ │ │ ├── compression │ │ │ ├── bwlzh.c │ │ │ ├── bwt.c │ │ │ ├── coder.c │ │ │ ├── dict.c │ │ │ ├── fixpoint.c │ │ │ ├── huffman.c │ │ │ ├── huffmem.c │ │ │ ├── lz77.c │ │ │ ├── merge_sort.c │ │ │ ├── mtf.c │ │ │ ├── rle.c │ │ │ ├── tng_compress.c │ │ │ ├── vals16.c │ │ │ ├── warnmalloc.c │ │ │ ├── widemuldiv.c │ │ │ ├── xtc2.c │ │ │ └── xtc3.c │ │ │ ├── lib │ │ │ ├── md5.c │ │ │ ├── tng_io-config.cmake.in │ │ │ ├── tng_io-configVersion.cmake.in │ │ │ ├── tng_io.c │ │ │ └── tng_io_fortran.c │ │ │ └── tests │ │ │ ├── CMakeLists.txt │ │ │ ├── compression │ │ │ ├── CMakeLists.txt │ │ │ ├── getfilesize.sh │ │ │ ├── test1.h │ │ │ ├── test10.h │ │ │ ├── test11.h │ │ │ ├── test12.h │ │ │ ├── test13.h │ │ │ ├── test14.h │ │ │ ├── test15.h │ │ │ ├── test16.h │ │ │ ├── test17.h │ │ │ ├── test18.h │ │ │ ├── test19.h │ │ │ ├── test2.h │ │ │ ├── test20.h │ │ │ ├── test21.h │ │ │ ├── test22.h │ │ │ ├── test23.h │ │ │ ├── test24.h │ │ │ ├── test25.h │ │ │ ├── test26.h │ │ │ ├── test27.h │ │ │ ├── test28.h │ │ │ ├── test29.h │ │ │ ├── test3.h │ │ │ ├── test30.h │ │ │ ├── test31.h │ │ │ ├── test32.h │ │ │ ├── test33.h │ │ │ ├── test34.h │ │ │ ├── test35.h │ │ │ ├── test36.h │ │ │ ├── test37.h │ │ │ ├── test38.h │ │ │ ├── test39.h │ │ │ ├── test4.h │ │ │ ├── test40.h │ │ │ ├── test41.h │ │ │ ├── test42.h │ │ │ ├── test43.h │ │ │ ├── test44.h │ │ │ ├── test45.h │ │ │ ├── test46.h │ │ │ ├── test47.h │ │ │ ├── test48.h │ │ │ ├── test49.h │ │ │ ├── test5.h │ │ │ ├── test50.h │ │ │ ├── test51.h │ │ │ ├── test52.h │ │ │ ├── test53.h │ │ │ ├── test54.h │ │ │ ├── test55.h │ │ │ ├── test56.h │ │ │ ├── test57.h │ │ │ ├── test58.h │ │ │ ├── test59.h │ │ │ ├── test6.h │ │ │ ├── test60.h │ │ │ ├── test61.h │ │ │ ├── test62.h │ │ │ ├── test63.h │ │ │ ├── test64.h │ │ │ ├── test65.h │ │ │ ├── test66.h │ │ │ ├── test67.h │ │ │ ├── test68.h │ │ │ ├── test69.h │ │ │ ├── test7.h │ │ │ ├── test70.h │ │ │ ├── test71.h │ │ │ ├── test72.h │ │ │ ├── test73.h │ │ │ ├── test74.h │ │ │ ├── test75.h │ │ │ ├── test76.h │ │ │ ├── test77.h │ │ │ ├── test78.h │ │ │ ├── test8.h │ │ │ ├── test9.h │ │ │ ├── test_tng_compress_read.bat │ │ │ ├── test_tng_compress_read.sh │ │ │ ├── test_tng_compress_write.bat │ │ │ ├── test_tng_compress_write.sh │ │ │ └── testsuite.c │ │ │ ├── md_openmp.c │ │ │ ├── md_openmp.f │ │ │ ├── md_openmp_util.c │ │ │ ├── tng_io_read_pos.c │ │ │ ├── tng_io_read_pos_util.c │ │ │ ├── tng_io_testing.c │ │ │ └── tng_parallel_read.c │ └── vmd_molfile │ │ ├── molfile_plugin.h │ │ ├── vmddlopen.c │ │ ├── vmddlopen.h │ │ └── vmdplugin.h ├── gmxpre-config.h.cmakein ├── gmxpre.h ├── gromacs │ ├── CMakeLists.txt │ ├── InstallLibInfo.cmake │ ├── analysisdata.h │ ├── analysisdata │ │ ├── CMakeLists.txt │ │ ├── abstractdata.cpp │ │ ├── abstractdata.h │ │ ├── analysisdata.cpp │ │ ├── analysisdata.h │ │ ├── arraydata.cpp │ │ ├── arraydata.h │ │ ├── dataframe.cpp │ │ ├── dataframe.h │ │ ├── datamodule.cpp │ │ ├── datamodule.h │ │ ├── datamodulemanager.cpp │ │ ├── datamodulemanager.h │ │ ├── dataproxy.cpp │ │ ├── dataproxy.h │ │ ├── datastorage.cpp │ │ ├── datastorage.h │ │ ├── framelocaldata.h │ │ ├── modules │ │ │ ├── CMakeLists.txt │ │ │ ├── average.cpp │ │ │ ├── average.h │ │ │ ├── displacement.cpp │ │ │ ├── displacement.h │ │ │ ├── frameaverager.cpp │ │ │ ├── frameaverager.h │ │ │ ├── histogram.cpp │ │ │ ├── histogram.h │ │ │ ├── lifetime.cpp │ │ │ ├── lifetime.h │ │ │ ├── plot.cpp │ │ │ └── plot.h │ │ ├── paralleloptions.h │ │ └── tests │ │ │ ├── CMakeLists.txt │ │ │ ├── analysisdata.cpp │ │ │ ├── arraydata.cpp │ │ │ ├── average.cpp │ │ │ ├── datatest.cpp │ │ │ ├── datatest.h │ │ │ ├── histogram.cpp │ │ │ ├── lifetime.cpp │ │ │ ├── mock_datamodule.cpp │ │ │ ├── mock_datamodule.h │ │ │ └── refdata │ │ │ ├── AbstractAverageHistogramTest_ComputesCumulativeHistogram.xml │ │ │ ├── AbstractAverageHistogramTest_ResamplesAtDoubleBinWidth.xml │ │ │ ├── AbstractAverageHistogramTest_ResamplesAtDoubleBinWidthWithIntegerBins.xml │ │ │ ├── AverageModuleTest_BasicTest.xml │ │ │ ├── AverageModuleTest_CanCustomizeNonUniformXAxis.xml │ │ │ ├── AverageModuleTest_CanCustomizeXAxis.xml │ │ │ ├── AverageModuleTest_HandlesDataSetAveraging.xml │ │ │ ├── AverageModuleTest_HandlesMultipleDataSets.xml │ │ │ ├── AverageModuleTest_HandlesMultipointData.xml │ │ │ ├── BinAverageModuleTest_ComputesCorrectly.xml │ │ │ ├── BinAverageModuleTest_ComputesCorrectlyWithAll.xml │ │ │ ├── BinAverageModuleTest_HandlesMultipleDataSets.xml │ │ │ ├── FrameAverageModuleTest_BasicTest.xml │ │ │ ├── FrameAverageModuleTest_HandlesMultipleDataSets.xml │ │ │ ├── LifetimeModuleTest_BasicTest.xml │ │ │ ├── LifetimeModuleTest_CumulativeTest.xml │ │ │ ├── LifetimeModuleTest_HandlesMultipleDataSets.xml │ │ │ ├── SimpleHistogramModuleTest_ComputesCorrectly.xml │ │ │ ├── SimpleHistogramModuleTest_ComputesCorrectlyWithAll.xml │ │ │ ├── WeightedHistogramModuleTest_ComputesCorrectly.xml │ │ │ ├── WeightedHistogramModuleTest_ComputesCorrectlyWithAll.xml │ │ │ ├── WeightedHistogramModuleTest_HandlesMultipleDataSets.xml │ │ │ ├── analysisdata-referencedata.xsl │ │ │ ├── common-referencedata.xsl │ │ │ └── referencedata.xsl │ ├── commandline.h │ ├── commandline │ │ ├── .gitignore │ │ ├── CMakeLists.txt │ │ ├── cmdlinehelpcontext.cpp │ │ ├── cmdlinehelpcontext.h │ │ ├── cmdlinehelpmodule.cpp │ │ ├── cmdlinehelpmodule.h │ │ ├── cmdlinehelpwriter.cpp │ │ ├── cmdlinehelpwriter.h │ │ ├── cmdlineinit.cpp │ │ ├── cmdlineinit.h │ │ ├── cmdlinemodule.cpp │ │ ├── cmdlinemodule.h │ │ ├── cmdlinemodulemanager-impl.h │ │ ├── cmdlinemodulemanager.cpp │ │ ├── cmdlinemodulemanager.h │ │ ├── cmdlineparser.cpp │ │ ├── cmdlineparser.h │ │ ├── cmdlineprogramcontext.cpp │ │ ├── cmdlineprogramcontext.h │ │ ├── pargs.cpp │ │ ├── pargs.h │ │ ├── shellcompletions.cpp │ │ ├── shellcompletions.h │ │ └── tests │ │ │ ├── CMakeLists.txt │ │ │ ├── cmdlinehelpwriter.cpp │ │ │ ├── cmdlinemodulemanager.cpp │ │ │ ├── cmdlineparser.cpp │ │ │ ├── cmdlineprogramcontext.cpp │ │ │ ├── pargs.cpp │ │ │ └── refdata │ │ │ ├── CommandLineHelpWriterTest_HandlesLongFileOptions.xml │ │ │ ├── CommandLineHelpWriterTest_HandlesLongOptions.xml │ │ │ ├── CommandLineHelpWriterTest_HandlesMultipleSections.xml │ │ │ └── CommandLineHelpWriterTest_HandlesOptionTypes.xml │ ├── correlationfunctions │ │ ├── CMakeLists.txt │ │ ├── autocorr.c │ │ ├── autocorr.h │ │ ├── crosscorr.c │ │ ├── crosscorr.h │ │ ├── expfit.c │ │ ├── expfit.h │ │ ├── integrate.c │ │ ├── integrate.h │ │ ├── manyautocorrelation.c │ │ ├── manyautocorrelation.h │ │ ├── polynomials.c │ │ ├── polynomials.h │ │ └── tests │ │ │ ├── CMakeLists.txt │ │ │ ├── autocorr.cpp │ │ │ ├── correlationdataset.cpp │ │ │ ├── correlationdataset.h │ │ │ ├── expfit.cpp │ │ │ ├── refdata │ │ │ ├── AutocorrTest_EacCos.xml │ │ │ ├── AutocorrTest_EacNormal.xml │ │ │ ├── AutocorrTest_EacP0.xml │ │ │ ├── AutocorrTest_EacP1.xml │ │ │ ├── AutocorrTest_EacP2.xml │ │ │ ├── AutocorrTest_EacP3.xml │ │ │ ├── AutocorrTest_EacP4.xml │ │ │ ├── AutocorrTest_EacRcross.xml │ │ │ ├── AutocorrTest_EacVector.xml │ │ │ ├── ExpfitTest_EffnERF.xml │ │ │ ├── ExpfitTest_EffnERREST.xml │ │ │ ├── ExpfitTest_EffnEXP1.xml │ │ │ ├── ExpfitTest_EffnEXP2.xml │ │ │ ├── ExpfitTest_EffnEXP3.xml │ │ │ ├── ExpfitTest_EffnEXP5.xml │ │ │ ├── ExpfitTest_EffnEXP7.xml │ │ │ ├── ExpfitTest_EffnEXP9.xml │ │ │ ├── ExpfitTest_EffnPRES.xml │ │ │ └── ExpfitTest_EffnVAC.xml │ │ │ ├── testCOS3.xvg │ │ │ ├── testEXP.xvg │ │ │ ├── testINVEXP.xvg │ │ │ └── testPRES.xvg │ ├── domdec │ │ ├── CMakeLists.txt │ │ ├── domdec.cpp │ │ ├── domdec.h │ │ ├── domdec_box.cpp │ │ ├── domdec_constraints.cpp │ │ ├── domdec_constraints.h │ │ ├── domdec_internal.h │ │ ├── domdec_network.cpp │ │ ├── domdec_network.h │ │ ├── domdec_setup.cpp │ │ ├── domdec_specatomcomm.cpp │ │ ├── domdec_specatomcomm.h │ │ ├── domdec_topology.cpp │ │ ├── domdec_vsite.cpp │ │ └── domdec_vsite.h │ ├── essentialdynamics │ │ ├── CMakeLists.txt │ │ ├── edsam.c │ │ └── edsam.h │ ├── ewald │ │ ├── CMakeLists.txt │ │ ├── ewald.c │ │ ├── ewald.h │ │ ├── long-range-correction.c │ │ ├── long-range-correction.h │ │ ├── pme-internal.h │ │ ├── pme-load-balancing.c │ │ ├── pme-load-balancing.h │ │ ├── pme-pp.c │ │ ├── pme-simd4.h │ │ ├── pme.c │ │ └── pme.h │ ├── fft │ │ ├── CMakeLists.txt │ │ ├── fft.cpp │ │ ├── fft.h │ │ ├── fft5d.cpp │ │ ├── fft5d.h │ │ ├── fft_fftpack.cpp │ │ ├── fft_fftw3.cpp │ │ ├── fft_mkl.cpp │ │ ├── parallel_3dfft.cpp │ │ ├── parallel_3dfft.h │ │ └── tests │ │ │ ├── CMakeLists.txt │ │ │ ├── fft.cpp │ │ │ └── refdata │ │ │ ├── 7_8_25_36_60_FFTTest1D_Complex_0.xml │ │ │ ├── 7_8_25_36_60_FFTTest1D_Complex_1.xml │ │ │ ├── 7_8_25_36_60_FFTTest1D_Complex_2.xml │ │ │ ├── 7_8_25_36_60_FFTTest1D_Complex_3.xml │ │ │ ├── 7_8_25_36_60_FFTTest1D_Complex_4.xml │ │ │ ├── 7_8_25_36_60_FFTTest1D_Real_0.xml │ │ │ ├── 7_8_25_36_60_FFTTest1D_Real_1.xml │ │ │ ├── 7_8_25_36_60_FFTTest1D_Real_2.xml │ │ │ ├── 7_8_25_36_60_FFTTest1D_Real_3.xml │ │ │ ├── 7_8_25_36_60_FFTTest1D_Real_4.xml │ │ │ ├── FFFTest3D_Real5_6_9.xml │ │ │ ├── FFTTest_Real2DLength18_15Test.xml │ │ │ ├── ManyFFTTest_Complex1DLength48Multi5Test.xml │ │ │ └── ManyFFTTest_Real1DLength48Multi5Test.xml │ ├── fileio │ │ ├── CMakeLists.txt │ │ ├── confio.c │ │ ├── confio.h │ │ ├── enxio.c │ │ ├── enxio.h │ │ ├── filenm.c │ │ ├── filenm.h │ │ ├── gmx_system_xdr.c │ │ ├── gmx_system_xdr.h │ │ ├── gmxfio.c │ │ ├── gmxfio.h │ │ ├── gmxfio_asc.c │ │ ├── gmxfio_bin.c │ │ ├── gmxfio_int.h │ │ ├── gmxfio_rw.c │ │ ├── gmxfio_xdr.c │ │ ├── libxdrf.c │ │ ├── matio.cpp │ │ ├── matio.h │ │ ├── md5.c │ │ ├── md5.h │ │ ├── mdoutf.c │ │ ├── mdoutf.h │ │ ├── mtxio.c │ │ ├── mtxio.h │ │ ├── pdbio.c │ │ ├── pdbio.h │ │ ├── strdb.c │ │ ├── strdb.h │ │ ├── tests │ │ │ ├── CMakeLists.txt │ │ │ ├── spc2-traj.tng │ │ │ └── tngio.cpp │ │ ├── timecontrol.c │ │ ├── timecontrol.h │ │ ├── tngio.cpp │ │ ├── tngio.h │ │ ├── tngio_for_tools.cpp │ │ ├── tngio_for_tools.h │ │ ├── tpxio.c │ │ ├── tpxio.h │ │ ├── trajectory_writing.c │ │ ├── trajectory_writing.h │ │ ├── trnio.c │ │ ├── trnio.h │ │ ├── trx.h │ │ ├── trxio.c │ │ ├── trxio.h │ │ ├── vmdio.c │ │ ├── vmdio.h │ │ ├── writeps.c │ │ ├── writeps.h │ │ ├── xdr_datatype.h │ │ ├── xdrd.c │ │ ├── xdrf.h │ │ ├── xtcio.c │ │ ├── xtcio.h │ │ ├── xvgr.cpp │ │ └── xvgr.h │ ├── gmxana │ │ ├── CMakeLists.txt │ │ ├── anadih.c │ │ ├── binsearch.c │ │ ├── binsearch.h │ │ ├── cmat.c │ │ ├── cmat.h │ │ ├── dens_filter.c │ │ ├── dens_filter.h │ │ ├── dlist.c │ │ ├── edittop.c │ │ ├── eigio.c │ │ ├── eigio.h │ │ ├── fitahx.c │ │ ├── fitahx.h │ │ ├── geminate.c │ │ ├── geminate.h │ │ ├── gmx_ana.h │ │ ├── gmx_anadock.c │ │ ├── gmx_anaeig.c │ │ ├── gmx_analyze.c │ │ ├── gmx_angle.c │ │ ├── gmx_bar.c │ │ ├── gmx_bundle.c │ │ ├── gmx_chi.c │ │ ├── gmx_cluster.c │ │ ├── gmx_clustsize.c │ │ ├── gmx_confrms.c │ │ ├── gmx_covar.c │ │ ├── gmx_current.c │ │ ├── gmx_density.c │ │ ├── gmx_densmap.c │ │ ├── gmx_densorder.cpp │ │ ├── gmx_dielectric.c │ │ ├── gmx_dipoles.cpp │ │ ├── gmx_disre.c │ │ ├── gmx_do_dssp.c │ │ ├── gmx_dos.c │ │ ├── gmx_dyecoupl.c │ │ ├── gmx_dyndom.c │ │ ├── gmx_editconf.c │ │ ├── gmx_eneconv.c │ │ ├── gmx_enemat.c │ │ ├── gmx_energy.c │ │ ├── gmx_filter.c │ │ ├── gmx_genion.c │ │ ├── gmx_genpr.c │ │ ├── gmx_gyrate.c │ │ ├── gmx_h2order.c │ │ ├── gmx_hbond.c │ │ ├── gmx_helix.c │ │ ├── gmx_helixorient.c │ │ ├── gmx_hydorder.c │ │ ├── gmx_lie.c │ │ ├── gmx_make_edi.c │ │ ├── gmx_make_ndx.c │ │ ├── gmx_mdmat.c │ │ ├── gmx_mindist.c │ │ ├── gmx_mk_angndx.c │ │ ├── gmx_morph.c │ │ ├── gmx_msd.c │ │ ├── gmx_nmeig.c │ │ ├── gmx_nmens.c │ │ ├── gmx_nmtraj.c │ │ ├── gmx_options.c │ │ ├── gmx_order.c │ │ ├── gmx_pme_error.cpp │ │ ├── gmx_polystat.c │ │ ├── gmx_potential.c │ │ ├── gmx_principal.c │ │ ├── gmx_rama.c │ │ ├── gmx_rdf.c │ │ ├── gmx_rms.c │ │ ├── gmx_rmsdist.c │ │ ├── gmx_rmsf.c │ │ ├── gmx_rotacf.c │ │ ├── gmx_rotmat.c │ │ ├── gmx_saltbr.c │ │ ├── gmx_sans.c │ │ ├── gmx_saxs.c │ │ ├── gmx_sham.c │ │ ├── gmx_sigeps.c │ │ ├── gmx_sorient.c │ │ ├── gmx_spatial.c │ │ ├── gmx_spol.c │ │ ├── gmx_tcaf.c │ │ ├── gmx_traj.c │ │ ├── gmx_trjcat.c │ │ ├── gmx_trjconv.c │ │ ├── gmx_trjorder.c │ │ ├── gmx_tune_pme.c │ │ ├── gmx_vanhove.c │ │ ├── gmx_velacc.c │ │ ├── gmx_wham.cpp │ │ ├── gmx_wheel.c │ │ ├── gmx_xpm2ps.c │ │ ├── gstat.h │ │ ├── hxprops.c │ │ ├── hxprops.h │ │ ├── interf.h │ │ ├── legacytests │ │ │ ├── CMakeLists.txt │ │ │ ├── gmx_traj_tests.cpp │ │ │ ├── spc2-traj.g96 │ │ │ ├── spc2-traj.gro │ │ │ ├── spc2-traj.pdb │ │ │ ├── spc2-traj.tng │ │ │ ├── spc2-traj.trr │ │ │ ├── spc2-traj.xtc │ │ │ ├── spc2.gro │ │ │ └── spc2.ndx │ │ ├── nrama.c │ │ ├── nrama.h │ │ ├── nsfactor.c │ │ ├── nsfactor.h │ │ ├── powerspect.c │ │ ├── powerspect.h │ │ ├── pp2shift.c │ │ ├── princ.c │ │ ├── princ.h │ │ ├── sfactor.c │ │ └── sfactor.h │ ├── gmxlib │ │ ├── CMakeLists.txt │ │ ├── calcgrid.c │ │ ├── chargegroup.c │ │ ├── checkpoint.cpp │ │ ├── conformation-utilities.c │ │ ├── conformation-utilities.h │ │ ├── copyrite.cpp │ │ ├── cuda_tools │ │ │ ├── CMakeLists.txt │ │ │ ├── copyrite_gpu.cu │ │ │ ├── cudautils.cu │ │ │ ├── cudautils.cuh │ │ │ ├── pmalloc_cuda.cu │ │ │ ├── pmalloc_cuda.h │ │ │ └── vectype_ops.cuh │ │ ├── disre.c │ │ ├── gmx_cpuid.c │ │ ├── gmx_detect_hardware.cpp │ │ ├── gmx_omp_nthreads.c │ │ ├── gmx_thread_affinity.c │ │ ├── gpu_utils │ │ │ ├── CMakeLists.txt │ │ │ ├── gpu_macros.h │ │ │ ├── gpu_utils.cpp │ │ │ ├── gpu_utils.cu │ │ │ ├── gpu_utils.h │ │ │ ├── gpu_utils_ocl.cpp │ │ │ ├── ocl_compiler.cpp │ │ │ └── ocl_compiler.hpp │ │ ├── ifunc.c │ │ ├── inputrec.c │ │ ├── main.cpp │ │ ├── md_logging.c │ │ ├── names.c │ │ ├── network.c │ │ ├── nonbonded │ │ │ ├── CMakeLists.txt │ │ │ ├── nb_free_energy.c │ │ │ ├── nb_free_energy.h │ │ │ ├── nb_generic.c │ │ │ ├── nb_generic.h │ │ │ ├── nb_generic_adress.c │ │ │ ├── nb_generic_adress.h │ │ │ ├── nb_generic_cg.c │ │ │ ├── nb_generic_cg.h │ │ │ ├── nb_kernel.c │ │ │ ├── nb_kernel.h │ │ │ ├── nb_kernel_adress_c │ │ │ │ ├── make_nb_kernel_adress_c.py │ │ │ │ └── nb_kernel_adress_template_c.pre │ │ │ ├── nb_kernel_avx_128_fma_double │ │ │ │ ├── kernelutil_x86_avx_128_fma_double.h │ │ │ │ ├── make_nb_kernel_avx_128_fma_double.py │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecGB_VdwCSTab_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecGB_VdwLJ_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecGB_VdwNone_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwCSTab_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJEw_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJSh_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJSw_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJ_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomP1P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW3P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW4P1_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW4W4_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_avx_128_fma_double.c │ │ │ │ ├── nb_kernel_avx_128_fma_double.h │ │ │ │ └── nb_kernel_template_avx_128_fma_double.pre │ │ │ ├── nb_kernel_avx_128_fma_single │ │ │ │ ├── kernelutil_x86_avx_128_fma_single.h │ │ │ │ ├── make_nb_kernel_avx_128_fma_single.py │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecGB_VdwCSTab_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecGB_VdwLJ_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecGB_VdwNone_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwCSTab_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJEw_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJSh_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJSw_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJ_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomP1P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW3P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW4P1_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW4W4_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_avx_128_fma_single.c │ │ │ │ ├── nb_kernel_avx_128_fma_single.h │ │ │ │ └── nb_kernel_template_avx_128_fma_single.pre │ │ │ ├── nb_kernel_avx_256_double │ │ │ │ ├── kernelutil_x86_avx_256_double.h │ │ │ │ ├── make_nb_kernel_avx_256_double.py │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecGB_VdwCSTab_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecGB_VdwLJ_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecGB_VdwNone_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwCSTab_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJEw_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJSh_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJSw_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJ_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomP1P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW3P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW4P1_avx_256_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW4W4_avx_256_double.c │ │ │ │ ├── nb_kernel_avx_256_double.c │ │ │ │ ├── nb_kernel_avx_256_double.h │ │ │ │ └── nb_kernel_template_avx_256_double.pre │ │ │ ├── nb_kernel_avx_256_single │ │ │ │ ├── kernelutil_x86_avx_256_single.h │ │ │ │ ├── make_nb_kernel_avx_256_single.py │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecGB_VdwCSTab_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecGB_VdwLJ_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecGB_VdwNone_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwCSTab_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJEw_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJSh_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJSw_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJ_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomP1P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW3P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW4P1_avx_256_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW4W4_avx_256_single.c │ │ │ │ ├── nb_kernel_avx_256_single.c │ │ │ │ ├── nb_kernel_avx_256_single.h │ │ │ │ └── nb_kernel_template_avx_256_single.pre │ │ │ ├── nb_kernel_c │ │ │ │ ├── make_nb_kernel_c.py │ │ │ │ ├── nb_kernel_ElecCSTab_VdwBham_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwBham_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwBham_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwBham_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwBham_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwBham_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwBham_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwBham_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwBham_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwBham_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwBhamSh_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwBhamSh_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwBhamSh_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwBhamSh_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwBhamSh_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwBhamSw_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwBhamSw_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwBhamSw_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwBhamSw_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwBhamSw_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwBham_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwBham_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwBham_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwBham_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwBham_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecGB_VdwBham_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecGB_VdwCSTab_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecGB_VdwLJ_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecGB_VdwNone_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecNone_VdwBhamSh_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecNone_VdwBhamSw_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecNone_VdwBham_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecNone_VdwCSTab_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJEw_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJSh_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJSw_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJ_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwBhamSh_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwBhamSh_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwBhamSh_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwBhamSh_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwBhamSh_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwBhamSw_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwBhamSw_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwBhamSw_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwBhamSw_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwBhamSw_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecRF_VdwBham_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecRF_VdwBham_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecRF_VdwBham_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecRF_VdwBham_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecRF_VdwBham_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomP1P1_c.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW3P1_c.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW3W3_c.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW4P1_c.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW4W4_c.c │ │ │ │ ├── nb_kernel_allvsall.c │ │ │ │ ├── nb_kernel_allvsall.h │ │ │ │ ├── nb_kernel_allvsallgb.c │ │ │ │ ├── nb_kernel_allvsallgb.h │ │ │ │ ├── nb_kernel_c.c │ │ │ │ ├── nb_kernel_c.h │ │ │ │ └── nb_kernel_template_c.pre │ │ │ ├── nb_kernel_sparc64_hpc_ace_double │ │ │ │ ├── kernelutil_sparc64_hpc_ace_double.h │ │ │ │ ├── make_nb_kernel_sparc64_hpc_ace_double.py │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecGB_VdwCSTab_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecGB_VdwLJ_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecGB_VdwNone_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwCSTab_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJEw_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJSh_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJSw_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJ_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomP1P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW3P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW3W3_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW4P1_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW4W4_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_sparc64_hpc_ace_double.c │ │ │ │ ├── nb_kernel_sparc64_hpc_ace_double.h │ │ │ │ └── nb_kernel_template_sparc64_hpc_ace_double.pre │ │ │ ├── nb_kernel_sse2_double │ │ │ │ ├── kernelutil_x86_sse2_double.h │ │ │ │ ├── make_nb_kernel_sse2_double.py │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecGB_VdwCSTab_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecGB_VdwLJ_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecGB_VdwNone_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwCSTab_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJEw_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJSh_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJSw_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJ_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomP1P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW3P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW3W3_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW4P1_sse2_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW4W4_sse2_double.c │ │ │ │ ├── nb_kernel_sse2_double.c │ │ │ │ ├── nb_kernel_sse2_double.h │ │ │ │ └── nb_kernel_template_sse2_double.pre │ │ │ ├── nb_kernel_sse2_single │ │ │ │ ├── kernelutil_x86_sse2_single.h │ │ │ │ ├── make_nb_kernel_sse2_single.py │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecGB_VdwCSTab_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecGB_VdwLJ_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecGB_VdwNone_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwCSTab_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJEw_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJSh_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJSw_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJ_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomP1P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW3P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW3W3_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW4P1_sse2_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW4W4_sse2_single.c │ │ │ │ ├── nb_kernel_sse2_single.c │ │ │ │ ├── nb_kernel_sse2_single.h │ │ │ │ └── nb_kernel_template_sse2_single.pre │ │ │ ├── nb_kernel_sse4_1_double │ │ │ │ ├── kernelutil_x86_sse4_1_double.h │ │ │ │ ├── make_nb_kernel_sse4_1_double.py │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecGB_VdwCSTab_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecGB_VdwLJ_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecGB_VdwNone_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwCSTab_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJEw_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJSh_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJSw_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJ_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomP1P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW3P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW3W3_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW4P1_sse4_1_double.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW4W4_sse4_1_double.c │ │ │ │ ├── nb_kernel_sse4_1_double.c │ │ │ │ ├── nb_kernel_sse4_1_double.h │ │ │ │ └── nb_kernel_template_sse4_1_double.pre │ │ │ ├── nb_kernel_sse4_1_single │ │ │ │ ├── kernelutil_x86_sse4_1_single.h │ │ │ │ ├── make_nb_kernel_sse4_1_single.py │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCSTab_VdwNone_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwLJ_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecCoul_VdwNone_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSh_VdwNone_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEwSw_VdwNone_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwCSTab_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJEw_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwLJ_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecEw_VdwNone_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecGB_VdwCSTab_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecGB_VdwLJ_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecGB_VdwNone_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwCSTab_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJEw_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJSh_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJSw_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecNone_VdwLJ_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRFCut_VdwNone_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwCSTab_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwLJ_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomP1P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW3P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW3W3_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW4P1_sse4_1_single.c │ │ │ │ ├── nb_kernel_ElecRF_VdwNone_GeomW4W4_sse4_1_single.c │ │ │ │ ├── nb_kernel_sse4_1_single.c │ │ │ │ ├── nb_kernel_sse4_1_single.h │ │ │ │ └── nb_kernel_template_sse4_1_single.pre │ │ │ ├── nonbonded.c │ │ │ └── preprocessor │ │ │ │ └── gmxpreprocess.py │ │ ├── nrnb.c │ │ ├── ocl_tools │ │ │ ├── CMakeLists.txt │ │ │ ├── oclutils.cpp │ │ │ ├── oclutils.h │ │ │ └── vectype_ops.clh │ │ ├── oenv.cpp │ │ ├── orires.c │ │ ├── rbin.c │ │ ├── readinp.c │ │ ├── sighandler.c │ │ ├── splitter.c │ │ ├── txtdump.c │ │ ├── typedefs.c │ │ ├── viewit.c │ │ └── warninp.c │ ├── gmxpreprocess │ │ ├── CMakeLists.txt │ │ ├── add_par.c │ │ ├── add_par.h │ │ ├── addconf.c │ │ ├── addconf.h │ │ ├── calc_verletbuf.c │ │ ├── calc_verletbuf.h │ │ ├── calch.c │ │ ├── calch.h │ │ ├── compute_io.c │ │ ├── compute_io.h │ │ ├── convparm.c │ │ ├── convparm.h │ │ ├── fflibutil.cpp │ │ ├── fflibutil.h │ │ ├── gen_ad.c │ │ ├── gen_ad.h │ │ ├── gen_maxwell_velocities.c │ │ ├── gen_maxwell_velocities.h │ │ ├── gen_vsite.c │ │ ├── gen_vsite.h │ │ ├── genconf.c │ │ ├── genconf.h │ │ ├── genhydro.c │ │ ├── genhydro.h │ │ ├── gmxcpp.c │ │ ├── gmxcpp.h │ │ ├── gpp_atomtype.c │ │ ├── gpp_atomtype.h │ │ ├── gpp_bond_atomtype.c │ │ ├── gpp_bond_atomtype.h │ │ ├── gpp_nextnb.c │ │ ├── gpp_nextnb.h │ │ ├── grompp-impl.h │ │ ├── grompp.c │ │ ├── grompp.h │ │ ├── h_db.c │ │ ├── h_db.h │ │ ├── hackblock.c │ │ ├── hackblock.h │ │ ├── hizzie.c │ │ ├── hizzie.h │ │ ├── insert-molecules.cpp │ │ ├── insert-molecules.h │ │ ├── nm2type.c │ │ ├── nm2type.h │ │ ├── pdb2gmx.c │ │ ├── pdb2gmx.h │ │ ├── pdb2top.cpp │ │ ├── pdb2top.h │ │ ├── pgutil.c │ │ ├── pgutil.h │ │ ├── protonate.c │ │ ├── protonate.h │ │ ├── read-conformation.cpp │ │ ├── read-conformation.h │ │ ├── readadress.c │ │ ├── readir.c │ │ ├── readir.h │ │ ├── readpull.c │ │ ├── readrot.c │ │ ├── resall.c │ │ ├── resall.h │ │ ├── solvate.cpp │ │ ├── solvate.h │ │ ├── sortwater.c │ │ ├── sortwater.h │ │ ├── specbond.c │ │ ├── specbond.h │ │ ├── ter_db.c │ │ ├── ter_db.h │ │ ├── tests │ │ │ ├── CMakeLists.txt │ │ │ ├── insert-molecules.cpp │ │ │ ├── refdata │ │ │ │ ├── InsertMoleculesTest_InsertsMoleculesIntoEmptyBox.xml │ │ │ │ ├── InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox.xml │ │ │ │ ├── InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration.xml │ │ │ │ └── InsertMoleculesTest_InsertsMoleculesIntoFixedPositions.xml │ │ │ ├── solvate.cpp │ │ │ ├── spc-and-methanol.gro │ │ │ ├── spc-and-methanol.top │ │ │ ├── x.gro │ │ │ ├── x0.gro │ │ │ └── x2.gro │ │ ├── tomorse.c │ │ ├── tomorse.h │ │ ├── topdirs.c │ │ ├── topdirs.h │ │ ├── topio.c │ │ ├── topio.h │ │ ├── toppush.c │ │ ├── toppush.h │ │ ├── topshake.c │ │ ├── topshake.h │ │ ├── toputil.c │ │ ├── toputil.h │ │ ├── vsite_parm.c │ │ ├── vsite_parm.h │ │ ├── x2top.c │ │ ├── x2top.h │ │ ├── xlate.c │ │ └── xlate.h │ ├── gromacs-config-version.cmake.cmakein │ ├── gromacs-config.cmake.cmakein │ ├── imd │ │ ├── CMakeLists.txt │ │ ├── imd.c │ │ ├── imd.h │ │ ├── imdsocket.c │ │ └── imdsocket.h │ ├── legacyheaders │ │ ├── CMakeLists.txt │ │ ├── calcgrid.h │ │ ├── calcmu.h │ │ ├── chargegroup.h │ │ ├── checkpoint.h │ │ ├── constr.h │ │ ├── copyrite.h │ │ ├── disre.h │ │ ├── ebin.h │ │ ├── force.h │ │ ├── genborn.h │ │ ├── gmx_cpuid.h │ │ ├── gmx_detect_hardware.h │ │ ├── gmx_ga2la.h │ │ ├── gmx_hash.h │ │ ├── gmx_omp_nthreads.h │ │ ├── gmx_thread_affinity.h │ │ ├── inputrec.h │ │ ├── macros.h │ │ ├── main.h │ │ ├── md_logging.h │ │ ├── md_support.h │ │ ├── mdatoms.h │ │ ├── mdebin.h │ │ ├── mdrun.h │ │ ├── names.h │ │ ├── network.h │ │ ├── nonbonded.h │ │ ├── nrnb.h │ │ ├── ns.h │ │ ├── nsgrid.h │ │ ├── oenv.h │ │ ├── orires.h │ │ ├── perf_est.h │ │ ├── qmmm.h │ │ ├── rbin.h │ │ ├── readinp.h │ │ ├── shellfc.h │ │ ├── sighandler.h │ │ ├── sim_util.h │ │ ├── splitter.h │ │ ├── tables.h │ │ ├── tgroup.h │ │ ├── txtdump.h │ │ ├── typedefs.h │ │ ├── types │ │ │ ├── CMakeLists.txt │ │ │ ├── commrec.h │ │ │ ├── commrec_fwd.h │ │ │ ├── constr.h │ │ │ ├── energy.h │ │ │ ├── enums.h │ │ │ ├── fcdata.h │ │ │ ├── force_flags.h │ │ │ ├── forcerec.h │ │ │ ├── genborn.h │ │ │ ├── globsig.h │ │ │ ├── group.h │ │ │ ├── hw_info.h │ │ │ ├── ifunc.h │ │ │ ├── inputrec.h │ │ │ ├── interaction_const.h │ │ │ ├── iteratedconstraints.h │ │ │ ├── mdatom.h │ │ │ ├── membedt.h │ │ │ ├── nblist.h │ │ │ ├── nlistheuristics.h │ │ │ ├── nrnb.h │ │ │ ├── ns.h │ │ │ ├── nsgrid.h │ │ │ ├── oenv.h │ │ │ ├── qmmmrec.h │ │ │ ├── rgb.h │ │ │ ├── shellfc.h │ │ │ ├── simple.h │ │ │ └── state.h │ │ ├── update.h │ │ ├── vcm.h │ │ ├── viewit.h │ │ ├── vsite.h │ │ └── warninp.h │ ├── libgromacs.pc.cmakein │ ├── linearalgebra │ │ ├── CMakeLists.txt │ │ ├── eigensolver.c │ │ ├── eigensolver.h │ │ ├── gmx_arpack.c │ │ ├── gmx_arpack.h │ │ ├── gmx_blas.h │ │ ├── gmx_blas │ │ │ ├── blas_copyright │ │ │ ├── dasum.c │ │ │ ├── daxpy.c │ │ │ ├── dcopy.c │ │ │ ├── ddot.c │ │ │ ├── dgemm.c │ │ │ ├── dgemv.c │ │ │ ├── dger.c │ │ │ ├── dnrm2.c │ │ │ ├── drot.c │ │ │ ├── dscal.c │ │ │ ├── dswap.c │ │ │ ├── dsymv.c │ │ │ ├── dsyr2.c │ │ │ ├── dsyr2k.c │ │ │ ├── dtrmm.c │ │ │ ├── dtrmv.c │ │ │ ├── dtrsm.c │ │ │ ├── idamax.c │ │ │ ├── isamax.c │ │ │ ├── sasum.c │ │ │ ├── saxpy.c │ │ │ ├── scopy.c │ │ │ ├── sdot.c │ │ │ ├── sgemm.c │ │ │ ├── sgemv.c │ │ │ ├── sger.c │ │ │ ├── snrm2.c │ │ │ ├── srot.c │ │ │ ├── sscal.c │ │ │ ├── sswap.c │ │ │ ├── ssymv.c │ │ │ ├── ssyr2.c │ │ │ ├── ssyr2k.c │ │ │ ├── strmm.c │ │ │ ├── strmv.c │ │ │ └── strsm.c │ │ ├── gmx_lapack.h │ │ ├── gmx_lapack │ │ │ ├── dbdsdc.c │ │ │ ├── dbdsqr.c │ │ │ ├── dgebd2.c │ │ │ ├── dgebrd.c │ │ │ ├── dgelq2.c │ │ │ ├── dgelqf.c │ │ │ ├── dgeqr2.c │ │ │ ├── dgeqrf.c │ │ │ ├── dgesdd.c │ │ │ ├── dgetf2.c │ │ │ ├── dgetrf.c │ │ │ ├── dgetri.c │ │ │ ├── dgetrs.c │ │ │ ├── dlabrd.c │ │ │ ├── dlacpy.c │ │ │ ├── dlae2.c │ │ │ ├── dlaebz.c │ │ │ ├── dlaed6.c │ │ │ ├── dlaev2.c │ │ │ ├── dlagtf.c │ │ │ ├── dlagts.c │ │ │ ├── dlamrg.c │ │ │ ├── dlange.c │ │ │ ├── dlanst.c │ │ │ ├── dlansy.c │ │ │ ├── dlapy2.c │ │ │ ├── dlar1vx.c │ │ │ ├── dlarf.c │ │ │ ├── dlarfb.c │ │ │ ├── dlarfg.c │ │ │ ├── dlarft.c │ │ │ ├── dlarnv.c │ │ │ ├── dlarrbx.c │ │ │ ├── dlarrex.c │ │ │ ├── dlarrfx.c │ │ │ ├── dlarrvx.c │ │ │ ├── dlartg.c │ │ │ ├── dlaruv.c │ │ │ ├── dlas2.c │ │ │ ├── dlascl.c │ │ │ ├── dlasd0.c │ │ │ ├── dlasd1.c │ │ │ ├── dlasd2.c │ │ │ ├── dlasd3.c │ │ │ ├── dlasd4.c │ │ │ ├── dlasd5.c │ │ │ ├── dlasd6.c │ │ │ ├── dlasd7.c │ │ │ ├── dlasd8.c │ │ │ ├── dlasda.c │ │ │ ├── dlasdq.c │ │ │ ├── dlasdt.c │ │ │ ├── dlaset.c │ │ │ ├── dlasq1.c │ │ │ ├── dlasq2.c │ │ │ ├── dlasq3.c │ │ │ ├── dlasq4.c │ │ │ ├── dlasq5.c │ │ │ ├── dlasq6.c │ │ │ ├── dlasr.c │ │ │ ├── dlasrt.c │ │ │ ├── dlasrt2.c │ │ │ ├── dlassq.c │ │ │ ├── dlasv2.c │ │ │ ├── dlaswp.c │ │ │ ├── dlatrd.c │ │ │ ├── dorg2r.c │ │ │ ├── dorgbr.c │ │ │ ├── dorgl2.c │ │ │ ├── dorglq.c │ │ │ ├── dorgqr.c │ │ │ ├── dorm2l.c │ │ │ ├── dorm2r.c │ │ │ ├── dormbr.c │ │ │ ├── dorml2.c │ │ │ ├── dormlq.c │ │ │ ├── dormql.c │ │ │ ├── dormqr.c │ │ │ ├── dormtr.c │ │ │ ├── dstebz.c │ │ │ ├── dstegr.c │ │ │ ├── dstein.c │ │ │ ├── dsteqr.c │ │ │ ├── dsterf.c │ │ │ ├── dstevr.c │ │ │ ├── dsyevr.c │ │ │ ├── dsytd2.c │ │ │ ├── dsytrd.c │ │ │ ├── dtrti2.c │ │ │ ├── dtrtri.c │ │ │ ├── ilasrt2.c │ │ │ ├── lapack_copyright │ │ │ ├── lapack_limits.h │ │ │ ├── sbdsdc.c │ │ │ ├── sbdsqr.c │ │ │ ├── sgebd2.c │ │ │ ├── sgebrd.c │ │ │ ├── sgelq2.c │ │ │ ├── sgelqf.c │ │ │ ├── sgeqr2.c │ │ │ ├── sgeqrf.c │ │ │ ├── sgesdd.c │ │ │ ├── sgetf2.c │ │ │ ├── sgetrf.c │ │ │ ├── sgetri.c │ │ │ ├── sgetrs.c │ │ │ ├── slabrd.c │ │ │ ├── slacpy.c │ │ │ ├── slae2.c │ │ │ ├── slaebz.c │ │ │ ├── slaed6.c │ │ │ ├── slaev2.c │ │ │ ├── slagtf.c │ │ │ ├── slagts.c │ │ │ ├── slamrg.c │ │ │ ├── slange.c │ │ │ ├── slanst.c │ │ │ ├── slansy.c │ │ │ ├── slapy2.c │ │ │ ├── slar1vx.c │ │ │ ├── slarf.c │ │ │ ├── slarfb.c │ │ │ ├── slarfg.c │ │ │ ├── slarft.c │ │ │ ├── slarnv.c │ │ │ ├── slarrbx.c │ │ │ ├── slarrex.c │ │ │ ├── slarrfx.c │ │ │ ├── slarrvx.c │ │ │ ├── slartg.c │ │ │ ├── slaruv.c │ │ │ ├── slas2.c │ │ │ ├── slascl.c │ │ │ ├── slasd0.c │ │ │ ├── slasd1.c │ │ │ ├── slasd2.c │ │ │ ├── slasd3.c │ │ │ ├── slasd4.c │ │ │ ├── slasd5.c │ │ │ ├── slasd6.c │ │ │ ├── slasd7.c │ │ │ ├── slasd8.c │ │ │ ├── slasda.c │ │ │ ├── slasdq.c │ │ │ ├── slasdt.c │ │ │ ├── slaset.c │ │ │ ├── slasq1.c │ │ │ ├── slasq2.c │ │ │ ├── slasq3.c │ │ │ ├── slasq4.c │ │ │ ├── slasq5.c │ │ │ ├── slasq6.c │ │ │ ├── slasr.c │ │ │ ├── slasrt.c │ │ │ ├── slasrt2.c │ │ │ ├── slassq.c │ │ │ ├── slasv2.c │ │ │ ├── slaswp.c │ │ │ ├── slatrd.c │ │ │ ├── sorg2r.c │ │ │ ├── sorgbr.c │ │ │ ├── sorgl2.c │ │ │ ├── sorglq.c │ │ │ ├── sorgqr.c │ │ │ ├── sorm2l.c │ │ │ ├── sorm2r.c │ │ │ ├── sormbr.c │ │ │ ├── sorml2.c │ │ │ ├── sormlq.c │ │ │ ├── sormql.c │ │ │ ├── sormqr.c │ │ │ ├── sormtr.c │ │ │ ├── sstebz.c │ │ │ ├── sstegr.c │ │ │ ├── sstein.c │ │ │ ├── ssteqr.c │ │ │ ├── ssterf.c │ │ │ ├── sstevr.c │ │ │ ├── ssyevr.c │ │ │ ├── ssytd2.c │ │ │ ├── ssytrd.c │ │ │ ├── strti2.c │ │ │ └── strtri.c │ │ ├── matrix.c │ │ ├── matrix.h │ │ ├── nrjac.c │ │ ├── nrjac.h │ │ ├── sparsematrix.c │ │ └── sparsematrix.h │ ├── listed-forces │ │ ├── CMakeLists.txt │ │ ├── bonded.cpp │ │ ├── bonded.h │ │ ├── listed-forces.cpp │ │ ├── listed-forces.h │ │ ├── listed-internal.cpp │ │ ├── listed-internal.h │ │ ├── manage-threading.cpp │ │ ├── manage-threading.h │ │ ├── pairs.cpp │ │ ├── pairs.h │ │ ├── position-restraints.cpp │ │ ├── position-restraints.h │ │ ├── restcbt.cpp │ │ └── restcbt.h │ ├── math │ │ ├── 3dtransforms.cpp │ │ ├── 3dtransforms.h │ │ ├── CMakeLists.txt │ │ ├── calculate-ewald-splitting-coefficient.cpp │ │ ├── calculate-ewald-splitting-coefficient.h │ │ ├── do_fit.c │ │ ├── do_fit.h │ │ ├── gmxcomplex.h │ │ ├── invsqrt.c │ │ ├── units.c │ │ ├── units.h │ │ ├── utilities.c │ │ ├── utilities.h │ │ ├── vec.h │ │ └── vectypes.h │ ├── mdlib │ │ ├── CMakeLists.txt │ │ ├── adress.c │ │ ├── adress.h │ │ ├── bitmask.h │ │ ├── broadcaststructs.cpp │ │ ├── calcmu.cpp │ │ ├── calcvir.cpp │ │ ├── clincs.cpp │ │ ├── constr.cpp │ │ ├── coupling.cpp │ │ ├── csettle.cpp │ │ ├── ebin.c │ │ ├── expanded.c │ │ ├── force.cpp │ │ ├── forcerec.cpp │ │ ├── genborn.c │ │ ├── genborn_allvsall.c │ │ ├── genborn_allvsall.h │ │ ├── genborn_allvsall_sse2_double.c │ │ ├── genborn_allvsall_sse2_double.h │ │ ├── genborn_allvsall_sse2_single.c │ │ ├── genborn_allvsall_sse2_single.h │ │ ├── genborn_sse2_double.c │ │ ├── genborn_sse2_double.h │ │ ├── genborn_sse2_single.c │ │ ├── genborn_sse2_single.h │ │ ├── groupcoord.cpp │ │ ├── groupcoord.h │ │ ├── iteratedconstraints.c │ │ ├── md_support.cpp │ │ ├── mdatom.cpp │ │ ├── mdebin.c │ │ ├── mdebin_bar.c │ │ ├── mdebin_bar.h │ │ ├── minimize.cpp │ │ ├── nb_verlet.h │ │ ├── nbnxn_atomdata.c │ │ ├── nbnxn_atomdata.h │ │ ├── nbnxn_consts.h │ │ ├── nbnxn_cuda │ │ │ ├── CMakeLists.txt │ │ │ ├── nbnxn_cuda.cu │ │ │ ├── nbnxn_cuda_data_mgmt.cu │ │ │ ├── nbnxn_cuda_jit_support.cu │ │ │ ├── nbnxn_cuda_kernel.cuh │ │ │ ├── nbnxn_cuda_kernel_utils.cuh │ │ │ ├── nbnxn_cuda_kernels.cuh │ │ │ └── nbnxn_cuda_types.h │ │ ├── nbnxn_gpu.h │ │ ├── nbnxn_gpu_data_mgmt.h │ │ ├── nbnxn_gpu_jit_support.h │ │ ├── nbnxn_gpu_types.h │ │ ├── nbnxn_internal.h │ │ ├── nbnxn_kernels │ │ │ ├── nbnxn_kernel_common.c │ │ │ ├── nbnxn_kernel_common.h │ │ │ ├── nbnxn_kernel_file_generator │ │ │ │ ├── make_verlet_simd_kernel_files.py │ │ │ │ ├── nbnxn_kernel_simd_2xnn_kernel.c.pre │ │ │ │ ├── nbnxn_kernel_simd_4xn_kernel.c.pre │ │ │ │ ├── nbnxn_kernel_simd_template.c.pre │ │ │ │ └── nbnxn_kernel_simd_template.h.pre │ │ │ ├── nbnxn_kernel_gpu_ref.c │ │ │ ├── nbnxn_kernel_gpu_ref.h │ │ │ ├── nbnxn_kernel_ref.c │ │ │ ├── nbnxn_kernel_ref.h │ │ │ ├── nbnxn_kernel_ref_includes.h │ │ │ ├── nbnxn_kernel_ref_inner.h │ │ │ ├── nbnxn_kernel_ref_outer.h │ │ │ ├── nbnxn_kernel_simd_utils.h │ │ │ ├── nbnxn_kernel_simd_utils_ibm_qpx.h │ │ │ ├── nbnxn_kernel_simd_utils_ref.h │ │ │ ├── nbnxn_kernel_simd_utils_x86_128d.h │ │ │ ├── nbnxn_kernel_simd_utils_x86_128s.h │ │ │ ├── nbnxn_kernel_simd_utils_x86_256d.h │ │ │ ├── nbnxn_kernel_simd_utils_x86_256s.h │ │ │ ├── nbnxn_kernel_simd_utils_x86_mic.h │ │ │ ├── nbnxn_kernel_x86_simd128.h │ │ │ ├── nbnxn_kernel_x86_simd256.h │ │ │ ├── simd_2xnn │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJ_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJ_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJ_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJCombGeom_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJCombGeom_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJCombGeom_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJCombLB_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJCombLB_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJCombLB_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJEwCombGeom_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJFSw_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJFSw_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJFSw_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJPSw_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJPSw_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJPSw_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJ_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJ_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJ_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJCombGeom_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJCombLB_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJCombLB_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJCombLB_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJFSw_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJFSw_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJFSw_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJPSw_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJPSw_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJPSw_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJ_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJ_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJCombGeom_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJCombGeom_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJCombGeom_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJCombLB_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJCombLB_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJCombLB_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJFSw_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJFSw_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJFSw_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJPSw_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJPSw_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJPSw_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJ_F_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJ_VF_2xnn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJ_VgrpF_2xnn.c │ │ │ │ ├── nbnxn_kernel_simd_2xnn.c │ │ │ │ ├── nbnxn_kernel_simd_2xnn.h │ │ │ │ ├── nbnxn_kernel_simd_2xnn_common.h │ │ │ │ ├── nbnxn_kernel_simd_2xnn_inner.h │ │ │ │ └── nbnxn_kernel_simd_2xnn_outer.h │ │ │ └── simd_4xn │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJ_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJ_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEwTwinCut_VdwLJ_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJCombGeom_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJCombGeom_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJCombGeom_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJCombLB_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJCombLB_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJCombLB_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJEwCombGeom_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJFSw_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJFSw_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJFSw_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJPSw_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJPSw_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJPSw_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJ_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJ_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecEw_VdwLJ_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJCombGeom_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJCombLB_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJCombLB_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJCombLB_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJFSw_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJFSw_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJFSw_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJPSw_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJPSw_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJPSw_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJ_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJ_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJCombGeom_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJCombGeom_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJCombGeom_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJCombLB_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJCombLB_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJCombLB_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJFSw_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJFSw_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJFSw_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJPSw_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJPSw_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJPSw_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJ_F_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJ_VF_4xn.c │ │ │ │ ├── nbnxn_kernel_ElecRF_VdwLJ_VgrpF_4xn.c │ │ │ │ ├── nbnxn_kernel_simd_4xn.c │ │ │ │ ├── nbnxn_kernel_simd_4xn.h │ │ │ │ ├── nbnxn_kernel_simd_4xn_common.h │ │ │ │ ├── nbnxn_kernel_simd_4xn_inner.h │ │ │ │ └── nbnxn_kernel_simd_4xn_outer.h │ │ ├── nbnxn_ocl │ │ │ ├── CMakeLists.txt │ │ │ ├── nbnxn_ocl.cpp │ │ │ ├── nbnxn_ocl_data_mgmt.cpp │ │ │ ├── nbnxn_ocl_jit_support.cpp │ │ │ ├── nbnxn_ocl_kernel_amd.clh │ │ │ ├── nbnxn_ocl_kernel_nowarp.clh │ │ │ ├── nbnxn_ocl_kernel_nvidia.clh │ │ │ ├── nbnxn_ocl_kernel_utils.clh │ │ │ ├── nbnxn_ocl_kernels.cl │ │ │ ├── nbnxn_ocl_kernels.clh │ │ │ ├── nbnxn_ocl_kernels_fastgen.clh │ │ │ └── nbnxn_ocl_types.h │ │ ├── nbnxn_pairlist.h │ │ ├── nbnxn_search.c │ │ ├── nbnxn_search.h │ │ ├── nbnxn_search_simd_2xnn.h │ │ ├── nbnxn_search_simd_4xn.h │ │ ├── nbnxn_simd.h │ │ ├── nlistheuristics.c │ │ ├── ns.c │ │ ├── nsgrid.c │ │ ├── perf_est.c │ │ ├── qm_gamess.c │ │ ├── qm_gaussian.c │ │ ├── qm_mopac.c │ │ ├── qm_orca.c │ │ ├── qmmm.c │ │ ├── rf_util.c │ │ ├── shakef.cpp │ │ ├── shellfc.cpp │ │ ├── sim_util.cpp │ │ ├── stat.cpp │ │ ├── tables.c │ │ ├── tests │ │ │ ├── CMakeLists.txt │ │ │ ├── bitmask.h │ │ │ ├── bitmask128.cpp │ │ │ ├── bitmask32.cpp │ │ │ ├── bitmask64.cpp │ │ │ └── shake.cpp │ │ ├── tgroup.c │ │ ├── tpi.cpp │ │ ├── update.cpp │ │ ├── vcm.cpp │ │ ├── vsite.cpp │ │ ├── wall.c │ │ └── wnblist.c │ ├── onlinehelp │ │ ├── CMakeLists.txt │ │ ├── helpformat.cpp │ │ ├── helpformat.h │ │ ├── helpmanager.cpp │ │ ├── helpmanager.h │ │ ├── helptopic.cpp │ │ ├── helptopic.h │ │ ├── helptopicinterface.h │ │ ├── helpwritercontext.cpp │ │ ├── helpwritercontext.h │ │ └── tests │ │ │ ├── CMakeLists.txt │ │ │ ├── helpformat.cpp │ │ │ ├── helpmanager.cpp │ │ │ ├── mock_helptopic.cpp │ │ │ ├── mock_helptopic.h │ │ │ └── refdata │ │ │ ├── HelpTopicFormattingTest_FormatsCompositeTopicWithSubTopics.xml │ │ │ ├── HelpTopicFormattingTest_FormatsSimpleTopic.xml │ │ │ ├── TextTableFormatterTest_HandlesBasicCase.xml │ │ │ ├── TextTableFormatterTest_HandlesEmptyColumnTitles.xml │ │ │ ├── TextTableFormatterTest_HandlesEmptyColumns.xml │ │ │ ├── TextTableFormatterTest_HandlesIndentation.xml │ │ │ ├── TextTableFormatterTest_HandlesLastColumnFolding.xml │ │ │ └── TextTableFormatterTest_HandlesOverflowingLines.xml │ ├── options.h │ ├── options │ │ ├── CMakeLists.txt │ │ ├── abstractoption.cpp │ │ ├── abstractoption.h │ │ ├── abstractoptionstorage.h │ │ ├── basicoptions.cpp │ │ ├── basicoptions.h │ │ ├── basicoptionstorage.h │ │ ├── filenameoption.cpp │ │ ├── filenameoption.h │ │ ├── filenameoptionmanager.cpp │ │ ├── filenameoptionmanager.h │ │ ├── filenameoptionstorage.h │ │ ├── optionfiletype.h │ │ ├── optionflags.h │ │ ├── optionmanagercontainer.h │ │ ├── options-impl.h │ │ ├── options.cpp │ │ ├── options.h │ │ ├── optionsassigner.cpp │ │ ├── optionsassigner.h │ │ ├── optionstoragetemplate.h │ │ ├── optionsvisitor.cpp │ │ ├── optionsvisitor.h │ │ ├── tests │ │ │ ├── CMakeLists.txt │ │ │ ├── abstractoptionstorage.cpp │ │ │ ├── filenameoption.cpp │ │ │ ├── filenameoptionmanager.cpp │ │ │ ├── option.cpp │ │ │ ├── optionsassigner.cpp │ │ │ └── timeunitmanager.cpp │ │ ├── timeunitmanager.cpp │ │ └── timeunitmanager.h │ ├── pbcutil │ │ ├── CMakeLists.txt │ │ ├── ishift.h │ │ ├── mshift.cpp │ │ ├── mshift.h │ │ ├── pbc.c │ │ ├── pbc.h │ │ ├── rmpbc.c │ │ └── rmpbc.h │ ├── pulling │ │ ├── CMakeLists.txt │ │ ├── pull.c │ │ ├── pull.h │ │ ├── pull_rotation.c │ │ ├── pull_rotation.h │ │ └── pullutil.c │ ├── random │ │ ├── CMakeLists.txt │ │ ├── random.c │ │ ├── random.h │ │ ├── random_gausstable.h │ │ └── tests │ │ │ ├── CMakeLists.txt │ │ │ ├── random.cpp │ │ │ └── refdata │ │ │ ├── 0_ff_pi_Threefry_2x64_0.xml │ │ │ ├── 0_ff_pi_Threefry_2x64_1.xml │ │ │ └── 0_ff_pi_Threefry_2x64_2.xml │ ├── selection.h │ ├── selection │ │ ├── CMakeLists.txt │ │ ├── centerofmass.cpp │ │ ├── centerofmass.h │ │ ├── compiler.cpp │ │ ├── compiler.h │ │ ├── evaluate.cpp │ │ ├── evaluate.h │ │ ├── indexutil.cpp │ │ ├── indexutil.h │ │ ├── keywords.h │ │ ├── mempool.cpp │ │ ├── mempool.h │ │ ├── nbsearch.cpp │ │ ├── nbsearch.h │ │ ├── params.cpp │ │ ├── parser.cpp │ │ ├── parser.h │ │ ├── parser.patch │ │ ├── parser.y │ │ ├── parser_internal.h │ │ ├── parsetree.cpp │ │ ├── parsetree.h │ │ ├── poscalc.cpp │ │ ├── poscalc.h │ │ ├── position.cpp │ │ ├── position.h │ │ ├── regenerate_parser.sh │ │ ├── scanner.cpp │ │ ├── scanner.h │ │ ├── scanner.l │ │ ├── scanner.patch │ │ ├── scanner_flex.h │ │ ├── scanner_internal.cpp │ │ ├── scanner_internal.h │ │ ├── selection.cpp │ │ ├── selection.h │ │ ├── selectioncollection-impl.h │ │ ├── selectioncollection.cpp │ │ ├── selectioncollection.h │ │ ├── selectionenums.h │ │ ├── selectionfileoption.h │ │ ├── selectionfileoptionstorage.h │ │ ├── selectionoption.cpp │ │ ├── selectionoption.h │ │ ├── selectionoptionmanager.cpp │ │ ├── selectionoptionmanager.h │ │ ├── selectionoptionstorage.h │ │ ├── selelem.cpp │ │ ├── selelem.h │ │ ├── selhelp.cpp │ │ ├── selhelp.h │ │ ├── selmethod.cpp │ │ ├── selmethod.h │ │ ├── selparam.h │ │ ├── selvalue.cpp │ │ ├── selvalue.h │ │ ├── sm_compare.cpp │ │ ├── sm_distance.cpp │ │ ├── sm_insolidangle.cpp │ │ ├── sm_keywords.cpp │ │ ├── sm_merge.cpp │ │ ├── sm_permute.cpp │ │ ├── sm_position.cpp │ │ ├── sm_same.cpp │ │ ├── sm_simple.cpp │ │ ├── symrec.cpp │ │ ├── symrec.h │ │ └── tests │ │ │ ├── CMakeLists.txt │ │ │ ├── gensphere.py │ │ │ ├── indexutil.cpp │ │ │ ├── nbsearch.cpp │ │ │ ├── poscalc.cpp │ │ │ ├── refdata │ │ │ ├── IndexBlockTest_CreatesAtomBlock.xml │ │ │ ├── IndexBlockTest_CreatesMoleculeBlock.xml │ │ │ ├── IndexBlockTest_CreatesMoleculeBlockWithCompletion.xml │ │ │ ├── IndexBlockTest_CreatesResidueBlock.xml │ │ │ ├── IndexBlockTest_CreatesResidueBlockWithCompletion.xml │ │ │ ├── IndexBlockTest_CreatesSingleBlock.xml │ │ │ ├── IndexBlockTest_CreatesUnknownBlock.xml │ │ │ ├── IndexMapTest_HandlesMultipleRequests.xml │ │ │ ├── IndexMapTest_InitializesAtomBlock.xml │ │ │ ├── IndexMapTest_InitializesMoleculeBlock.xml │ │ │ ├── IndexMapTest_InitializesOrgIdGroupAll.xml │ │ │ ├── IndexMapTest_InitializesOrgIdGroupAtom.xml │ │ │ ├── IndexMapTest_InitializesOrgIdGroupMolecule.xml │ │ │ ├── IndexMapTest_InitializesOrgIdGroupResidue.xml │ │ │ ├── IndexMapTest_InitializesOrgIdGroupSingle.xml │ │ │ ├── IndexMapTest_MapsResidueBlocks.xml │ │ │ ├── IndexMapTest_MapsResidueBlocksWithMask.xml │ │ │ ├── IndexMapTest_MapsSingleBlock.xml │ │ │ ├── PositionCalculationTest_ComputesAtomPositions.xml │ │ │ ├── PositionCalculationTest_ComputesGroupCOGPositions.xml │ │ │ ├── PositionCalculationTest_ComputesGroupCOMPositions.xml │ │ │ ├── PositionCalculationTest_ComputesPositionMask.xml │ │ │ ├── PositionCalculationTest_ComputesPositionsWithCompleteMax.xml │ │ │ ├── PositionCalculationTest_ComputesPositionsWithCompleteWhole.xml │ │ │ ├── PositionCalculationTest_ComputesResidueCOGPositions.xml │ │ │ ├── PositionCalculationTest_ComputesResidueCOMPositions.xml │ │ │ ├── PositionCalculationTest_HandlesIdenticalStaticCalculations.xml │ │ │ ├── PositionCalculationTest_HandlesOverlappingStaticCalculations.xml │ │ │ ├── SelectionCollectionDataTest_ComputesMassesAndCharges.xml │ │ │ ├── SelectionCollectionDataTest_ComputesMassesAndChargesWithoutTopology.xml │ │ │ ├── SelectionCollectionDataTest_HandlesAllNone.xml │ │ │ ├── SelectionCollectionDataTest_HandlesAltLoc.xml │ │ │ ├── SelectionCollectionDataTest_HandlesArithmeticExpressions.xml │ │ │ ├── SelectionCollectionDataTest_HandlesAtomname.xml │ │ │ ├── SelectionCollectionDataTest_HandlesAtomnr.xml │ │ │ ├── SelectionCollectionDataTest_HandlesAtomtype.xml │ │ │ ├── SelectionCollectionDataTest_HandlesBasicBoolean.xml │ │ │ ├── SelectionCollectionDataTest_HandlesBeta.xml │ │ │ ├── SelectionCollectionDataTest_HandlesBooleanStaticAnalysis.xml │ │ │ ├── SelectionCollectionDataTest_HandlesBooleanStaticAnalysisWithMoreVariables.xml │ │ │ ├── SelectionCollectionDataTest_HandlesBooleanStaticAnalysisWithVariables.xml │ │ │ ├── SelectionCollectionDataTest_HandlesChain.xml │ │ │ ├── SelectionCollectionDataTest_HandlesCharge.xml │ │ │ ├── SelectionCollectionDataTest_HandlesComplexNumericVariables.xml │ │ │ ├── SelectionCollectionDataTest_HandlesConstantPositionInVariable.xml │ │ │ ├── SelectionCollectionDataTest_HandlesConstantPositions.xml │ │ │ ├── SelectionCollectionDataTest_HandlesCoordinateKeywords.xml │ │ │ ├── SelectionCollectionDataTest_HandlesDistanceKeyword.xml │ │ │ ├── SelectionCollectionDataTest_HandlesDynamicAtomValuedParameters.xml │ │ │ ├── SelectionCollectionDataTest_HandlesEmptySelectionWithUnevaluatedExpressions.xml │ │ │ ├── SelectionCollectionDataTest_HandlesForcedStringMatchingMode.xml │ │ │ ├── SelectionCollectionDataTest_HandlesInSolidAngleKeyword.xml │ │ │ ├── SelectionCollectionDataTest_HandlesIndexGroupsInSelections.xml │ │ │ ├── SelectionCollectionDataTest_HandlesIndexGroupsInSelectionsDelayed.xml │ │ │ ├── SelectionCollectionDataTest_HandlesInsertCode.xml │ │ │ ├── SelectionCollectionDataTest_HandlesKeywordOfPositions.xml │ │ │ ├── SelectionCollectionDataTest_HandlesMass.xml │ │ │ ├── SelectionCollectionDataTest_HandlesMergeModifier.xml │ │ │ ├── SelectionCollectionDataTest_HandlesMinDistanceKeyword.xml │ │ │ ├── SelectionCollectionDataTest_HandlesMolIndex.xml │ │ │ ├── SelectionCollectionDataTest_HandlesNumericComparisons.xml │ │ │ ├── SelectionCollectionDataTest_HandlesNumericConstantsInVariables.xml │ │ │ ├── SelectionCollectionDataTest_HandlesNumericVariables.xml │ │ │ ├── SelectionCollectionDataTest_HandlesOccupancy.xml │ │ │ ├── SelectionCollectionDataTest_HandlesPdbAtomname.xml │ │ │ ├── SelectionCollectionDataTest_HandlesPermuteModifier.xml │ │ │ ├── SelectionCollectionDataTest_HandlesPlusModifier.xml │ │ │ ├── SelectionCollectionDataTest_HandlesPositionKeywords.xml │ │ │ ├── SelectionCollectionDataTest_HandlesPositionModifiersForKeywords.xml │ │ │ ├── SelectionCollectionDataTest_HandlesPositionModifiersForMethods.xml │ │ │ ├── SelectionCollectionDataTest_HandlesPositionVariables.xml │ │ │ ├── SelectionCollectionDataTest_HandlesRegexMatching.xml │ │ │ ├── SelectionCollectionDataTest_HandlesResIndex.xml │ │ │ ├── SelectionCollectionDataTest_HandlesResname.xml │ │ │ ├── SelectionCollectionDataTest_HandlesResnr.xml │ │ │ ├── SelectionCollectionDataTest_HandlesSameResidue.xml │ │ │ ├── SelectionCollectionDataTest_HandlesSameResidueName.xml │ │ │ ├── SelectionCollectionDataTest_HandlesSelectionNames.xml │ │ │ ├── SelectionCollectionDataTest_HandlesUnsortedIndexGroupsInSelections.xml │ │ │ ├── SelectionCollectionDataTest_HandlesUnsortedIndexGroupsInSelectionsDelayed.xml │ │ │ ├── SelectionCollectionDataTest_HandlesUnusedVariables.xml │ │ │ ├── SelectionCollectionDataTest_HandlesVariablesWithMixedEvaluationGroups.xml │ │ │ ├── SelectionCollectionDataTest_HandlesVariablesWithMixedEvaluationGroups2.xml │ │ │ ├── SelectionCollectionDataTest_HandlesVariablesWithStaticEvaluationGroups.xml │ │ │ ├── SelectionCollectionDataTest_HandlesWildcardMatching.xml │ │ │ ├── SelectionCollectionDataTest_HandlesWithinConstantPositions.xml │ │ │ ├── SelectionCollectionDataTest_HandlesWithinKeyword.xml │ │ │ ├── common-referencedata.xsl │ │ │ └── referencedata.xsl │ │ │ ├── selectioncollection.cpp │ │ │ ├── selectionoption.cpp │ │ │ ├── selfile.dat │ │ │ ├── simple.gro │ │ │ ├── simple.ndx │ │ │ ├── simple.pdb │ │ │ ├── sphere.gro │ │ │ ├── toputils.cpp │ │ │ └── toputils.h │ ├── simd │ │ ├── CMakeLists.txt │ │ ├── impl_arm_neon │ │ │ └── impl_arm_neon.h │ │ ├── impl_arm_neon_asimd │ │ │ └── impl_arm_neon_asimd.h │ │ ├── impl_ibm_qpx │ │ │ └── impl_ibm_qpx.h │ │ ├── impl_ibm_vmx │ │ │ └── impl_ibm_vmx.h │ │ ├── impl_ibm_vsx │ │ │ └── impl_ibm_vsx.h │ │ ├── impl_intel_mic │ │ │ └── impl_intel_mic.h │ │ ├── impl_reference │ │ │ └── impl_reference.h │ │ ├── impl_sparc64_hpc_ace │ │ │ └── impl_sparc64_hpc_ace.h │ │ ├── impl_x86_avx2_256 │ │ │ └── impl_x86_avx2_256.h │ │ ├── impl_x86_avx_128_fma │ │ │ └── impl_x86_avx_128_fma.h │ │ ├── impl_x86_avx_256 │ │ │ └── impl_x86_avx_256.h │ │ ├── impl_x86_sse2 │ │ │ └── impl_x86_sse2.h │ │ ├── impl_x86_sse4_1 │ │ │ └── impl_x86_sse4_1.h │ │ ├── math_x86_avx_128_fma_double.h │ │ ├── math_x86_avx_128_fma_single.h │ │ ├── math_x86_avx_256_double.h │ │ ├── math_x86_avx_256_single.h │ │ ├── math_x86_sse2_double.h │ │ ├── math_x86_sse2_single.h │ │ ├── math_x86_sse4_1_double.h │ │ ├── math_x86_sse4_1_single.h │ │ ├── simd.h │ │ ├── simd_math.h │ │ ├── tests │ │ │ ├── CMakeLists.txt │ │ │ ├── base.cpp │ │ │ ├── base.h │ │ │ ├── bootstrap_loadstore.cpp │ │ │ ├── simd.cpp │ │ │ ├── simd.h │ │ │ ├── simd4.cpp │ │ │ ├── simd4.h │ │ │ ├── simd4_floatingpoint.cpp │ │ │ ├── simd4_math.cpp │ │ │ ├── simd4_vector_operations.cpp │ │ │ ├── simd_floatingpoint.cpp │ │ │ ├── simd_integer.cpp │ │ │ ├── simd_math.cpp │ │ │ └── simd_vector_operations.cpp │ │ └── vector_operations.h │ ├── statistics │ │ ├── CMakeLists.txt │ │ ├── statistics.c │ │ ├── statistics.h │ │ └── statistics_test.c │ ├── swap │ │ ├── CMakeLists.txt │ │ ├── enums.h │ │ ├── swapcoords.cpp │ │ └── swapcoords.h │ ├── timing │ │ ├── CMakeLists.txt │ │ ├── cyclecounter.c │ │ ├── cyclecounter.h │ │ ├── gpu_timing.h │ │ ├── wallcycle.c │ │ ├── wallcycle.h │ │ ├── walltime_accounting.c │ │ └── walltime_accounting.h │ ├── tools │ │ ├── CMakeLists.txt │ │ ├── check.c │ │ ├── check.h │ │ ├── compare.c │ │ ├── compare.h │ │ ├── convert_tpr.c │ │ ├── convert_tpr.h │ │ ├── dump.c │ │ └── dump.h │ ├── topology │ │ ├── CMakeLists.txt │ │ ├── atomprop.cpp │ │ ├── atomprop.h │ │ ├── atoms.cpp │ │ ├── atoms.h │ │ ├── block.cpp │ │ ├── block.h │ │ ├── idef.h │ │ ├── index.cpp │ │ ├── index.h │ │ ├── invblock.c │ │ ├── invblock.h │ │ ├── mtop_util.c │ │ ├── mtop_util.h │ │ ├── residuetypes.cpp │ │ ├── residuetypes.h │ │ ├── symtab.cpp │ │ ├── symtab.h │ │ ├── topology.cpp │ │ ├── topology.h │ │ ├── topsort.c │ │ └── topsort.h │ ├── trajectoryanalysis.h │ ├── trajectoryanalysis │ │ ├── CMakeLists.txt │ │ ├── analysismodule.cpp │ │ ├── analysismodule.h │ │ ├── analysissettings-impl.h │ │ ├── analysissettings.cpp │ │ ├── analysissettings.h │ │ ├── cmdlinerunner.cpp │ │ ├── cmdlinerunner.h │ │ ├── modules.cpp │ │ ├── modules.h │ │ ├── modules │ │ │ ├── angle.cpp │ │ │ ├── angle.h │ │ │ ├── distance.cpp │ │ │ ├── distance.h │ │ │ ├── freevolume.cpp │ │ │ ├── freevolume.h │ │ │ ├── pairdist.cpp │ │ │ ├── pairdist.h │ │ │ ├── sasa.cpp │ │ │ ├── sasa.h │ │ │ ├── select.cpp │ │ │ ├── select.h │ │ │ ├── surfacearea.cpp │ │ │ └── surfacearea.h │ │ ├── runnercommon.cpp │ │ ├── runnercommon.h │ │ └── tests │ │ │ ├── CMakeLists.txt │ │ │ ├── angle.cpp │ │ │ ├── angle.gro │ │ │ ├── distance.cpp │ │ │ ├── freevolume.cpp │ │ │ ├── freevolume.tpr │ │ │ ├── freevolume.xtc │ │ │ ├── lysozyme.gro │ │ │ ├── moduletest.cpp │ │ │ ├── moduletest.h │ │ │ ├── pairdist.cpp │ │ │ ├── refdata │ │ │ ├── AngleModuleTest_ComputesDihedrals.xml │ │ │ ├── AngleModuleTest_ComputesMultipleAngles.xml │ │ │ ├── AngleModuleTest_ComputesPlaneZAxisAngles.xml │ │ │ ├── AngleModuleTest_ComputesSimpleAngles.xml │ │ │ ├── AngleModuleTest_ComputesVectorPairAngles.xml │ │ │ ├── AngleModuleTest_ComputesVectorPlanePairAngles.xml │ │ │ ├── AngleModuleTest_ComputesVectorSphereNormalZAxisAngles.xml │ │ │ ├── AngleModuleTest_ComputesVectorTimeZeroAngles.xml │ │ │ ├── AngleModuleTest_HandlesDynamicSelections.xml │ │ │ ├── AngleModuleTest_HandlesOneVsMultipleVectorAngles.xml │ │ │ ├── AngleModuleTest_HandlesOneVsMultipleVectorGroupsAngles.xml │ │ │ ├── DistanceModuleTest_ComputesDistances.xml │ │ │ ├── DistanceModuleTest_ComputesMultipleDistances.xml │ │ │ ├── DistanceModuleTest_HandlesDynamicSelections.xml │ │ │ ├── FreeVolumeModuleTest_ComputesFreeVolume.xml │ │ │ ├── FreeVolumeModuleTest_ComputesFreeVolumeSelection.xml │ │ │ ├── PairDistanceModuleTest_ComputesAllDistances.xml │ │ │ ├── PairDistanceModuleTest_ComputesAllDistancesWithCutoff.xml │ │ │ ├── PairDistanceModuleTest_ComputesGroupedMaxDistanceWithCutoff.xml │ │ │ ├── PairDistanceModuleTest_ComputesGroupedMinDistanceWithCutoff.xml │ │ │ ├── PairDistanceModuleTest_ComputesMaxDistance.xml │ │ │ ├── PairDistanceModuleTest_ComputesMaxDistanceWithCutoff.xml │ │ │ ├── PairDistanceModuleTest_ComputesMinDistanceWithCutoff.xml │ │ │ ├── SasaModuleTest_BasicTest.xml │ │ │ ├── SasaModuleTest_HandlesDynamicCalculationGroup.xml │ │ │ ├── SasaModuleTest_HandlesDynamicOutputGroup.xml │ │ │ ├── SasaModuleTest_WritesConnollySurfaceWithSolute.xml │ │ │ ├── SelectModuleTest_BasicTest.xml │ │ │ ├── SelectModuleTest_HandlesMaxPDBOutput.xml │ │ │ ├── SelectModuleTest_HandlesPDBOutputWithNonPDBInput.xml │ │ │ ├── SelectModuleTest_HandlesPDBOutputWithPDBInput.xml │ │ │ ├── SelectModuleTest_HandlesSelectedPDBOutput.xml │ │ │ ├── SelectModuleTest_NormalizesSizes.xml │ │ │ ├── SelectModuleTest_WritesResidueIndices.xml │ │ │ ├── SelectModuleTest_WritesResidueNumbers.xml │ │ │ ├── SurfaceAreaTest_Computes100Points.xml │ │ │ ├── SurfaceAreaTest_Computes100PointsWithRectangularPBC.xml │ │ │ ├── SurfaceAreaTest_Computes100PointsWithTriclinicPBC.xml │ │ │ ├── analysisdata-referencedata.xsl │ │ │ ├── common-referencedata.xsl │ │ │ └── referencedata.xsl │ │ │ ├── sasa.cpp │ │ │ ├── select.cpp │ │ │ ├── simple.gro │ │ │ ├── simple.pdb │ │ │ ├── surfacearea.cpp │ │ │ └── test_selection.cpp │ ├── utility.h │ ├── utility │ │ ├── .gitignore │ │ ├── CMakeLists.txt │ │ ├── arrayref.h │ │ ├── basedefinitions.h │ │ ├── basenetwork.cpp │ │ ├── basenetwork.h │ │ ├── baseversion-gen.c.cmakein │ │ ├── baseversion-gen.h │ │ ├── baseversion.cpp │ │ ├── baseversion.h │ │ ├── classhelpers.h │ │ ├── cstringutil.c │ │ ├── cstringutil.h │ │ ├── errorcodes.cpp │ │ ├── errorcodes.h │ │ ├── errorformat.cpp │ │ ├── errorformat.h │ │ ├── exceptions.cpp │ │ ├── exceptions.h │ │ ├── fatalerror.cpp │ │ ├── fatalerror.h │ │ ├── file.cpp │ │ ├── file.h │ │ ├── flags.h │ │ ├── futil.cpp │ │ ├── futil.h │ │ ├── gmx_header_config.h │ │ ├── gmxassert.cpp │ │ ├── gmxassert.h │ │ ├── gmxmpi.h │ │ ├── gmxomp.cpp │ │ ├── gmxomp.h │ │ ├── gmxregex.cpp │ │ ├── gmxregex.h │ │ ├── init.cpp │ │ ├── init.h │ │ ├── messagestringcollector.cpp │ │ ├── messagestringcollector.h │ │ ├── path.cpp │ │ ├── path.h │ │ ├── programcontext.cpp │ │ ├── programcontext.h │ │ ├── qsort_threadsafe.c │ │ ├── qsort_threadsafe.h │ │ ├── real.h │ │ ├── scoped_cptr.h │ │ ├── smalloc.c │ │ ├── smalloc.h │ │ ├── stringutil.cpp │ │ ├── stringutil.h │ │ ├── sysinfo.cpp │ │ ├── sysinfo.h │ │ ├── tests │ │ │ ├── CMakeLists.txt │ │ │ ├── refdata │ │ │ │ ├── ConcatenateStringsTest_HandlesDifferentStringEndings.xml │ │ │ │ ├── TextLineWrapperTest_HandlesContinuationCharacter.xml │ │ │ │ ├── TextLineWrapperTest_HandlesHangingIndent.xml │ │ │ │ ├── TextLineWrapperTest_HandlesIndent.xml │ │ │ │ ├── TextLineWrapperTest_WrapsCorrectly.xml │ │ │ │ ├── TextLineWrapperTest_WrapsCorrectlyWithExistingBreaks.xml │ │ │ │ └── TextLineWrapperTest_WrapsCorrectlyWithExtraWhitespace.xml │ │ │ └── stringutil.cpp │ │ └── uniqueptr.h │ └── version.h.cmakein ├── programs │ ├── .gitignore │ ├── BuildCompletions.cmake │ ├── CMakeLists.txt │ ├── CreateLinks.cmake.cmakein │ ├── gmx.cpp │ ├── legacymodules.cpp │ ├── legacymodules.h │ ├── mdrun │ │ ├── deform.h │ │ ├── md.cpp │ │ ├── mdrun.cpp │ │ ├── mdrun_main.h │ │ ├── membed.c │ │ ├── membed.h │ │ ├── repl_ex.cpp │ │ ├── repl_ex.h │ │ ├── runner.cpp │ │ └── tests │ │ │ ├── CMakeLists.txt │ │ │ ├── OctaneSandwich.gro │ │ │ ├── OctaneSandwich.mdp │ │ │ ├── OctaneSandwich.ndx │ │ │ ├── OctaneSandwich.top │ │ │ ├── compressed_x_output.cpp │ │ │ ├── interactiveMD.cpp │ │ │ ├── moduletest.cpp │ │ │ ├── moduletest.h │ │ │ ├── replicaexchange.cpp │ │ │ ├── rerun.cpp │ │ │ ├── spc-and-methanol.gro │ │ │ ├── spc-and-methanol.ndx │ │ │ ├── spc-and-methanol.top │ │ │ ├── spc2-IMD.mdp │ │ │ ├── spc2.gro │ │ │ ├── spc2.ndx │ │ │ ├── spc2.top │ │ │ ├── spc2.trr │ │ │ ├── spc216.gro │ │ │ ├── swapcoords.cpp │ │ │ └── trajectory_writing.cpp │ ├── mdrun_main.cpp │ └── view │ │ ├── 3dview.cpp │ │ ├── 3dview.h │ │ ├── Xstuff.h │ │ ├── alert.bm │ │ ├── buttons.cpp │ │ ├── buttons.h │ │ ├── dialogs.cpp │ │ ├── dialogs.h │ │ ├── ff.bm │ │ ├── fgrid.cpp │ │ ├── fgrid.h │ │ ├── filter.cpp │ │ ├── gromacs.bm │ │ ├── info.bm │ │ ├── logo.cpp │ │ ├── logo.h │ │ ├── manager.cpp │ │ ├── manager.h │ │ ├── molps.cpp │ │ ├── molps.h │ │ ├── nleg.cpp │ │ ├── nleg.h │ │ ├── nmol.cpp │ │ ├── nmol.h │ │ ├── play.bm │ │ ├── popup.cpp │ │ ├── popup.h │ │ ├── pulldown.cpp │ │ ├── pulldown.h │ │ ├── rewind.bm │ │ ├── stop.bm │ │ ├── stop_ani.bm │ │ ├── view.cpp │ │ ├── view.h │ │ ├── x11.cpp │ │ ├── x11.h │ │ ├── xdlg.cpp │ │ ├── xdlg.h │ │ ├── xdlghi.cpp │ │ ├── xdlghi.h │ │ ├── xdlgitem.cpp │ │ ├── xdlgitem.h │ │ ├── xmb.cpp │ │ ├── xmb.h │ │ ├── xutil.cpp │ │ └── xutil.h └── testutils │ ├── CMakeLists.txt │ ├── TestMacros.cmake │ ├── cmdlinetest.cpp │ ├── cmdlinetest.h │ ├── common-referencedata.xsl │ ├── copy_xsl.sh │ ├── integrationtests.cpp │ ├── integrationtests.h │ ├── mpi-printer.cpp │ ├── mpi-printer.h │ ├── refdata.cpp │ ├── refdata.h │ ├── stringtest.cpp │ ├── stringtest.h │ ├── testasserts.cpp │ ├── testasserts.h │ ├── testexceptions.h │ ├── testfilemanager.cpp │ ├── testfilemanager.h │ ├── testoptions.cpp │ ├── testoptions.h │ ├── tests │ ├── .gitignore │ ├── CMakeLists.txt │ ├── refdata_tests.cpp │ └── testasserts_tests.cpp │ └── unittest_main.cpp └── tests ├── .gitignore ├── CMakeLists.txt └── CppCheck.cmake /.gitattributes: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/.gitattributes -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/.gitignore -------------------------------------------------------------------------------- /.travis.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/.travis.yml -------------------------------------------------------------------------------- /AUTHORS: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/AUTHORS -------------------------------------------------------------------------------- /CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/CMakeLists.txt -------------------------------------------------------------------------------- /COPYING: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/COPYING -------------------------------------------------------------------------------- /CPackInit.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/CPackInit.cmake -------------------------------------------------------------------------------- /CTestConfig.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/CTestConfig.cmake -------------------------------------------------------------------------------- /README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/README -------------------------------------------------------------------------------- /admin/.isreposource: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/admin/.isreposource -------------------------------------------------------------------------------- /admin/GerritBuild.bat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/admin/GerritBuild.bat -------------------------------------------------------------------------------- /admin/InstallInfo.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/admin/InstallInfo.txt -------------------------------------------------------------------------------- /admin/InstallWelcome.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/admin/InstallWelcome.txt -------------------------------------------------------------------------------- /admin/copyright.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/admin/copyright.py -------------------------------------------------------------------------------- /admin/git-pre-commit: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/admin/git-pre-commit -------------------------------------------------------------------------------- /admin/iwyu.imp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/admin/iwyu.imp -------------------------------------------------------------------------------- /admin/iwyu.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/admin/iwyu.sh -------------------------------------------------------------------------------- /admin/reformat_all.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/admin/reformat_all.sh -------------------------------------------------------------------------------- /admin/uncrustify.cfg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/admin/uncrustify.cfg -------------------------------------------------------------------------------- /admin/uncrustify.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/admin/uncrustify.sh -------------------------------------------------------------------------------- /cmake/CheckCCompilerFlag.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/CheckCCompilerFlag.cmake -------------------------------------------------------------------------------- /cmake/CheckCXXCompilerFlag.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/CheckCXXCompilerFlag.cmake -------------------------------------------------------------------------------- /cmake/FindEXTRAE.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/FindEXTRAE.cmake -------------------------------------------------------------------------------- /cmake/FindFFTW.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/FindFFTW.cmake -------------------------------------------------------------------------------- /cmake/FindNVML.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/FindNVML.cmake -------------------------------------------------------------------------------- /cmake/FindOpenCL.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/FindOpenCL.cmake -------------------------------------------------------------------------------- /cmake/FindPandoc.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/FindPandoc.cmake -------------------------------------------------------------------------------- /cmake/FindVMD.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/FindVMD.cmake -------------------------------------------------------------------------------- /cmake/Platform/XeonPhi.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/Platform/XeonPhi.cmake -------------------------------------------------------------------------------- /cmake/TestAVXMaskload.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestAVXMaskload.c -------------------------------------------------------------------------------- /cmake/TestAtomics.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestAtomics.c -------------------------------------------------------------------------------- /cmake/TestBlueGeneQ.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestBlueGeneQ.c -------------------------------------------------------------------------------- /cmake/TestClangVersion.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestClangVersion.c -------------------------------------------------------------------------------- /cmake/TestFFTW2.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestFFTW2.c -------------------------------------------------------------------------------- /cmake/TestFileOffsetBits.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestFileOffsetBits.c -------------------------------------------------------------------------------- /cmake/TestFloatFormat.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestFloatFormat.cpp -------------------------------------------------------------------------------- /cmake/TestFujitsuSparc64.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestFujitsuSparc64.c -------------------------------------------------------------------------------- /cmake/TestInline.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestInline.c -------------------------------------------------------------------------------- /cmake/TestInlineASM_gcc_x86.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestInlineASM_gcc_x86.c -------------------------------------------------------------------------------- /cmake/TestLargeFiles.c.cmakein: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestLargeFiles.c.cmakein -------------------------------------------------------------------------------- /cmake/TestMIC.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestMIC.c -------------------------------------------------------------------------------- /cmake/TestMPI.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestMPI.c -------------------------------------------------------------------------------- /cmake/TestPipes.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestPipes.c -------------------------------------------------------------------------------- /cmake/TestQPX.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestQPX.c -------------------------------------------------------------------------------- /cmake/TestRestrict.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestRestrict.c -------------------------------------------------------------------------------- /cmake/TestSIGUSR1.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestSIGUSR1.c -------------------------------------------------------------------------------- /cmake/TestSchedAffinity.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestSchedAffinity.cmake -------------------------------------------------------------------------------- /cmake/TestVMD.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestVMD.c -------------------------------------------------------------------------------- /cmake/TestWinProcNum.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestWinProcNum.c -------------------------------------------------------------------------------- /cmake/TestWindowsFSeek.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestWindowsFSeek.c -------------------------------------------------------------------------------- /cmake/TestX86.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestX86.c -------------------------------------------------------------------------------- /cmake/TestXDR.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/TestXDR.c -------------------------------------------------------------------------------- /cmake/ThreadMPI.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/ThreadMPI.cmake -------------------------------------------------------------------------------- /cmake/VersionInfo.cmake.cmakein: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/VersionInfo.cmake.cmakein -------------------------------------------------------------------------------- /cmake/cmake_uninstall.cmake.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/cmake_uninstall.cmake.in -------------------------------------------------------------------------------- /cmake/gmxBuildTypeASAN.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxBuildTypeASAN.cmake -------------------------------------------------------------------------------- /cmake/gmxBuildTypeProfile.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxBuildTypeProfile.cmake -------------------------------------------------------------------------------- /cmake/gmxBuildTypeTSAN.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxBuildTypeTSAN.cmake -------------------------------------------------------------------------------- /cmake/gmxCFlags.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxCFlags.cmake -------------------------------------------------------------------------------- /cmake/gmxCPackUtilities.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxCPackUtilities.cmake -------------------------------------------------------------------------------- /cmake/gmxDetectClang30.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxDetectClang30.cmake -------------------------------------------------------------------------------- /cmake/gmxDetectGpu.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxDetectGpu.cmake -------------------------------------------------------------------------------- /cmake/gmxDetectSimd.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxDetectSimd.cmake -------------------------------------------------------------------------------- /cmake/gmxManageBlueGene.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxManageBlueGene.cmake -------------------------------------------------------------------------------- /cmake/gmxManageGPU.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxManageGPU.cmake -------------------------------------------------------------------------------- /cmake/gmxManageMPI.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxManageMPI.cmake -------------------------------------------------------------------------------- /cmake/gmxManageNvccConfig.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxManageNvccConfig.cmake -------------------------------------------------------------------------------- /cmake/gmxManageOpenCL.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxManageOpenCL.cmake -------------------------------------------------------------------------------- /cmake/gmxManageOpenMP.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxManageOpenMP.cmake -------------------------------------------------------------------------------- /cmake/gmxManageSuffixes.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxManageSuffixes.cmake -------------------------------------------------------------------------------- /cmake/gmxOptionUtilities.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxOptionUtilities.cmake -------------------------------------------------------------------------------- /cmake/gmxTestAVXMaskload.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxTestAVXMaskload.cmake -------------------------------------------------------------------------------- /cmake/gmxTestCXX11.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxTestCXX11.cmake -------------------------------------------------------------------------------- /cmake/gmxTestFloatFormat.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxTestFloatFormat.cmake -------------------------------------------------------------------------------- /cmake/gmxTestInlineASM.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxTestInlineASM.cmake -------------------------------------------------------------------------------- /cmake/gmxTestIsfinite.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxTestIsfinite.cmake -------------------------------------------------------------------------------- /cmake/gmxTestLargeFiles.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxTestLargeFiles.cmake -------------------------------------------------------------------------------- /cmake/gmxTestLibXml2.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxTestLibXml2.cmake -------------------------------------------------------------------------------- /cmake/gmxTestMPI_IN_PLACE.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxTestMPI_IN_PLACE.cmake -------------------------------------------------------------------------------- /cmake/gmxTestPipes.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxTestPipes.cmake -------------------------------------------------------------------------------- /cmake/gmxTestSignal.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxTestSignal.cmake -------------------------------------------------------------------------------- /cmake/gmxTestSimd.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxTestSimd.cmake -------------------------------------------------------------------------------- /cmake/gmxTestXDR.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxTestXDR.cmake -------------------------------------------------------------------------------- /cmake/gmxTestZLib.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxTestZLib.cmake -------------------------------------------------------------------------------- /cmake/gmxTestdlopen.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxTestdlopen.cmake -------------------------------------------------------------------------------- /cmake/gmxVersionInfo.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/gmxVersionInfo.cmake -------------------------------------------------------------------------------- /cmake/legacy_and_external.supp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/cmake/legacy_and_external.supp -------------------------------------------------------------------------------- /docs/.gitattributes: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/.gitattributes -------------------------------------------------------------------------------- /docs/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/CMakeLists.txt -------------------------------------------------------------------------------- /docs/OpenCLTODOList: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/OpenCLTODOList -------------------------------------------------------------------------------- /docs/buttondown.css: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/buttondown.css -------------------------------------------------------------------------------- /docs/configure-markdown.cmake.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/configure-markdown.cmake.in -------------------------------------------------------------------------------- /docs/dev-manual/dev-manual.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/dev-manual/dev-manual.md -------------------------------------------------------------------------------- /docs/dev-manual/formatting.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/dev-manual/formatting.md -------------------------------------------------------------------------------- /docs/dev-manual/gmxtree.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/dev-manual/gmxtree.md -------------------------------------------------------------------------------- /docs/dev-manual/includestyle.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/dev-manual/includestyle.md -------------------------------------------------------------------------------- /docs/dev-manual/style.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/dev-manual/style.md -------------------------------------------------------------------------------- /docs/dev-manual/tools.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/dev-manual/tools.md -------------------------------------------------------------------------------- /docs/dev-manual/uncrustify.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/dev-manual/uncrustify.md -------------------------------------------------------------------------------- /docs/doxygen/.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/doxygen/.gitignore -------------------------------------------------------------------------------- /docs/doxygen/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/doxygen/CMakeLists.txt -------------------------------------------------------------------------------- /docs/doxygen/Doxyfile-compact: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/doxygen/Doxyfile-compact -------------------------------------------------------------------------------- /docs/doxygen/Doxyfile-version.cmakein: -------------------------------------------------------------------------------- 1 | PROJECT_NUMBER = @GMX_VERSION_STRING_FULL@ 2 | -------------------------------------------------------------------------------- /docs/doxygen/DoxygenLayout.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/doxygen/DoxygenLayout.xml -------------------------------------------------------------------------------- /docs/doxygen/check-source.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/doxygen/check-source.py -------------------------------------------------------------------------------- /docs/doxygen/directories.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/doxygen/directories.cpp -------------------------------------------------------------------------------- /docs/doxygen/doxygenxml.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/doxygen/doxygenxml.py -------------------------------------------------------------------------------- /docs/doxygen/gmxtree.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/doxygen/gmxtree.py -------------------------------------------------------------------------------- /docs/doxygen/graphbuilder.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/doxygen/graphbuilder.py -------------------------------------------------------------------------------- /docs/doxygen/includesorter.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/doxygen/includesorter.py -------------------------------------------------------------------------------- /docs/doxygen/lib/doxygen.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/doxygen/lib/doxygen.md -------------------------------------------------------------------------------- /docs/doxygen/lib/modulegraph.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/doxygen/lib/modulegraph.md -------------------------------------------------------------------------------- /docs/doxygen/lib/simd.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/doxygen/lib/simd.md -------------------------------------------------------------------------------- /docs/doxygen/lib/unittesting.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/doxygen/lib/unittesting.md -------------------------------------------------------------------------------- /docs/doxygen/misc.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/doxygen/misc.cpp -------------------------------------------------------------------------------- /docs/doxygen/reporter.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/doxygen/reporter.py -------------------------------------------------------------------------------- /docs/doxygen/suppressions.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/doxygen/suppressions.txt -------------------------------------------------------------------------------- /docs/doxygen/user/codelayout.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/doxygen/user/codelayout.md -------------------------------------------------------------------------------- /docs/doxygen/user/mainpage.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/doxygen/user/mainpage.md -------------------------------------------------------------------------------- /docs/doxygen/user/selections.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/doxygen/user/selections.md -------------------------------------------------------------------------------- /docs/index.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/index.md -------------------------------------------------------------------------------- /docs/linkcheckerrc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/linkcheckerrc -------------------------------------------------------------------------------- /docs/man/.gitignore: -------------------------------------------------------------------------------- 1 | man1 2 | man7/gromacs.7 3 | -------------------------------------------------------------------------------- /docs/man/BuildManPages.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/man/BuildManPages.cmake -------------------------------------------------------------------------------- /docs/man/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/man/CMakeLists.txt -------------------------------------------------------------------------------- /docs/man/man7/gromacs.7.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/man/man7/gromacs.7.in -------------------------------------------------------------------------------- /docs/manual/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/CMakeLists.txt -------------------------------------------------------------------------------- /docs/manual/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/README -------------------------------------------------------------------------------- /docs/manual/UseLATEX.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/UseLATEX.cmake -------------------------------------------------------------------------------- /docs/manual/algorithms.tex: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/algorithms.tex -------------------------------------------------------------------------------- /docs/manual/analyse.tex: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/analyse.tex -------------------------------------------------------------------------------- /docs/manual/averages.tex: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/averages.tex -------------------------------------------------------------------------------- /docs/manual/defunits.tex: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/defunits.tex -------------------------------------------------------------------------------- /docs/manual/fancy.sty: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/fancy.sty -------------------------------------------------------------------------------- /docs/manual/files.tex: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/files.tex -------------------------------------------------------------------------------- /docs/manual/forcefield.tex: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/forcefield.tex -------------------------------------------------------------------------------- /docs/manual/gmxmanual.cls: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/gmxmanual.cls -------------------------------------------------------------------------------- /docs/manual/gromacs.tex: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/gromacs.tex -------------------------------------------------------------------------------- /docs/manual/here.sty: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/here.sty -------------------------------------------------------------------------------- /docs/manual/hfill.ist: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/hfill.ist -------------------------------------------------------------------------------- /docs/manual/implement.tex: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/implement.tex -------------------------------------------------------------------------------- /docs/manual/index.gmx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/index.gmx -------------------------------------------------------------------------------- /docs/manual/install.tex: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/install.tex -------------------------------------------------------------------------------- /docs/manual/intro.tex: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/intro.tex -------------------------------------------------------------------------------- /docs/manual/macros.tex: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/macros.tex -------------------------------------------------------------------------------- /docs/manual/mkmdp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/mkmdp -------------------------------------------------------------------------------- /docs/manual/monster.bib: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/monster.bib -------------------------------------------------------------------------------- /docs/manual/picins.sty: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/picins.sty -------------------------------------------------------------------------------- /docs/manual/plots/adress.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/adress.png -------------------------------------------------------------------------------- /docs/manual/plots/angle.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/angle.eps -------------------------------------------------------------------------------- /docs/manual/plots/angle.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/angle.fig -------------------------------------------------------------------------------- /docs/manual/plots/bstretch.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/bstretch.eps -------------------------------------------------------------------------------- /docs/manual/plots/bstretch.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/bstretch.fig -------------------------------------------------------------------------------- /docs/manual/plots/chain.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/chain.eps -------------------------------------------------------------------------------- /docs/manual/plots/chain.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/chain.fig -------------------------------------------------------------------------------- /docs/manual/plots/dd-cells.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/dd-cells.eps -------------------------------------------------------------------------------- /docs/manual/plots/dd-cells.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/dd-cells.fig -------------------------------------------------------------------------------- /docs/manual/plots/dd-tric.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/dd-tric.eps -------------------------------------------------------------------------------- /docs/manual/plots/dd-tric.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/dd-tric.fig -------------------------------------------------------------------------------- /docs/manual/plots/decomp.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/decomp.eps -------------------------------------------------------------------------------- /docs/manual/plots/decomp.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/decomp.fig -------------------------------------------------------------------------------- /docs/manual/plots/dih-def.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/dih-def.eps -------------------------------------------------------------------------------- /docs/manual/plots/dih-def.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/dih-def.fig -------------------------------------------------------------------------------- /docs/manual/plots/dih.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/dih.eps -------------------------------------------------------------------------------- /docs/manual/plots/dih.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/dih.fig -------------------------------------------------------------------------------- /docs/manual/plots/distm.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/distm.eps -------------------------------------------------------------------------------- /docs/manual/plots/drift-all.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/drift-all.eps -------------------------------------------------------------------------------- /docs/manual/plots/drift-all.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/drift-all.xvg -------------------------------------------------------------------------------- /docs/manual/plots/dssp.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/dssp.eps -------------------------------------------------------------------------------- /docs/manual/plots/dumaro.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/dumaro.eps -------------------------------------------------------------------------------- /docs/manual/plots/dumaro.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/dumaro.fig -------------------------------------------------------------------------------- /docs/manual/plots/dummies.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/dummies.eps -------------------------------------------------------------------------------- /docs/manual/plots/dummies.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/dummies.fig -------------------------------------------------------------------------------- /docs/manual/plots/dumtypes.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/dumtypes.eps -------------------------------------------------------------------------------- /docs/manual/plots/dumtypes.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/dumtypes.fig -------------------------------------------------------------------------------- /docs/manual/plots/f-angle.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/f-angle.eps -------------------------------------------------------------------------------- /docs/manual/plots/f-angle.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/f-angle.xvg -------------------------------------------------------------------------------- /docs/manual/plots/f-bham.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/f-bham.eps -------------------------------------------------------------------------------- /docs/manual/plots/f-bham.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/f-bham.xvg -------------------------------------------------------------------------------- /docs/manual/plots/f-bond.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/f-bond.eps -------------------------------------------------------------------------------- /docs/manual/plots/f-bond.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/f-bond.xvg -------------------------------------------------------------------------------- /docs/manual/plots/f-dih.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/f-dih.eps -------------------------------------------------------------------------------- /docs/manual/plots/f-dih.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/f-dih.xvg -------------------------------------------------------------------------------- /docs/manual/plots/f-dr.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/f-dr.eps -------------------------------------------------------------------------------- /docs/manual/plots/f-dr.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/f-dr.xvg -------------------------------------------------------------------------------- /docs/manual/plots/f-imps.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/f-imps.eps -------------------------------------------------------------------------------- /docs/manual/plots/f-imps.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/f-imps.xvg -------------------------------------------------------------------------------- /docs/manual/plots/f-lj.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/f-lj.eps -------------------------------------------------------------------------------- /docs/manual/plots/f-lj.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/f-lj.xvg -------------------------------------------------------------------------------- /docs/manual/plots/f-morse.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/f-morse.eps -------------------------------------------------------------------------------- /docs/manual/plots/f-morse.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/f-morse.xvg -------------------------------------------------------------------------------- /docs/manual/plots/f-pr.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/f-pr.eps -------------------------------------------------------------------------------- /docs/manual/plots/f-pr.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/f-pr.xvg -------------------------------------------------------------------------------- /docs/manual/plots/f-rbs.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/f-rbs.eps -------------------------------------------------------------------------------- /docs/manual/plots/f-rbs.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/f-rbs.xvg -------------------------------------------------------------------------------- /docs/manual/plots/fbposres.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/fbposres.eps -------------------------------------------------------------------------------- /docs/manual/plots/fbposres.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/fbposres.xvg -------------------------------------------------------------------------------- /docs/manual/plots/fig-02.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/fig-02.eps -------------------------------------------------------------------------------- /docs/manual/plots/fig-04.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/fig-04.eps -------------------------------------------------------------------------------- /docs/manual/plots/flowchart.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/flowchart.eps -------------------------------------------------------------------------------- /docs/manual/plots/fp-highres.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/fp-highres.eps -------------------------------------------------------------------------------- /docs/manual/plots/fp-highres.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/fp-highres.jpg -------------------------------------------------------------------------------- /docs/manual/plots/free1.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/free1.eps -------------------------------------------------------------------------------- /docs/manual/plots/free1.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/free1.fig -------------------------------------------------------------------------------- /docs/manual/plots/free2.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/free2.eps -------------------------------------------------------------------------------- /docs/manual/plots/free2.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/free2.fig -------------------------------------------------------------------------------- /docs/manual/plots/gaussians.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/gaussians.pdf -------------------------------------------------------------------------------- /docs/manual/plots/hbond.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/hbond.eps -------------------------------------------------------------------------------- /docs/manual/plots/hbond.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/hbond.fig -------------------------------------------------------------------------------- /docs/manual/plots/hpr-wheel.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/hpr-wheel.eps -------------------------------------------------------------------------------- /docs/manual/plots/int-mat.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/int-mat.eps -------------------------------------------------------------------------------- /docs/manual/plots/leapfrog.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/leapfrog.eps -------------------------------------------------------------------------------- /docs/manual/plots/lincs.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/lincs.eps -------------------------------------------------------------------------------- /docs/manual/plots/maxwell.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/maxwell.eps -------------------------------------------------------------------------------- /docs/manual/plots/maxwell.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/maxwell.xvg -------------------------------------------------------------------------------- /docs/manual/plots/mdpar.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/mdpar.eps -------------------------------------------------------------------------------- /docs/manual/plots/mpmd-pme.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/mpmd-pme.eps -------------------------------------------------------------------------------- /docs/manual/plots/mpmd-pme.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/mpmd-pme.fig -------------------------------------------------------------------------------- /docs/manual/plots/msdwater.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/msdwater.eps -------------------------------------------------------------------------------- /docs/manual/plots/msdwater.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/msdwater.xvg -------------------------------------------------------------------------------- /docs/manual/plots/myvi: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/myvi -------------------------------------------------------------------------------- /docs/manual/plots/ngmxdump.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/ngmxdump.eps -------------------------------------------------------------------------------- /docs/manual/plots/nstric.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/nstric.eps -------------------------------------------------------------------------------- /docs/manual/plots/nstric.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/nstric.fig -------------------------------------------------------------------------------- /docs/manual/plots/par-lincs2.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/par-lincs2.eps -------------------------------------------------------------------------------- /docs/manual/plots/parsort.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/parsort.eps -------------------------------------------------------------------------------- /docs/manual/plots/parsort.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/parsort.fig -------------------------------------------------------------------------------- /docs/manual/plots/pbctric.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/pbctric.eps -------------------------------------------------------------------------------- /docs/manual/plots/pbctric.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/pbctric.fig -------------------------------------------------------------------------------- /docs/manual/plots/phipsi.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/phipsi.eps -------------------------------------------------------------------------------- /docs/manual/plots/phipsi.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/phipsi.fig -------------------------------------------------------------------------------- /docs/manual/plots/pull.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/pull.eps -------------------------------------------------------------------------------- /docs/manual/plots/pullref.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/pullref.eps -------------------------------------------------------------------------------- /docs/manual/plots/rama.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/rama.eps -------------------------------------------------------------------------------- /docs/manual/plots/rama.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/rama.xvg -------------------------------------------------------------------------------- /docs/manual/plots/rdf.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/rdf.eps -------------------------------------------------------------------------------- /docs/manual/plots/rdf.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/rdf.fig -------------------------------------------------------------------------------- /docs/manual/plots/rdfO-O.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/rdfO-O.eps -------------------------------------------------------------------------------- /docs/manual/plots/rdfO-O.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/rdfO-O.xvg -------------------------------------------------------------------------------- /docs/manual/plots/rhododec.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/rhododec.eps -------------------------------------------------------------------------------- /docs/manual/plots/rhododec.ogl: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/rhododec.ogl -------------------------------------------------------------------------------- /docs/manual/plots/ring-imp.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/ring-imp.eps -------------------------------------------------------------------------------- /docs/manual/plots/ring-imp.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/ring-imp.fig -------------------------------------------------------------------------------- /docs/manual/plots/ring.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/ring.eps -------------------------------------------------------------------------------- /docs/manual/plots/rotation.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/rotation.pdf -------------------------------------------------------------------------------- /docs/manual/plots/sgangle.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/sgangle.pdf -------------------------------------------------------------------------------- /docs/manual/plots/sgangle.svg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/sgangle.svg -------------------------------------------------------------------------------- /docs/manual/plots/shiftf.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/shiftf.eps -------------------------------------------------------------------------------- /docs/manual/plots/softcore.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/softcore.eps -------------------------------------------------------------------------------- /docs/manual/plots/softcore.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/softcore.xvg -------------------------------------------------------------------------------- /docs/manual/plots/subst-im.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/subst-im.eps -------------------------------------------------------------------------------- /docs/manual/plots/subst-im.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/subst-im.fig -------------------------------------------------------------------------------- /docs/manual/plots/tetra-im.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/tetra-im.eps -------------------------------------------------------------------------------- /docs/manual/plots/tetra-im.fig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/tetra-im.fig -------------------------------------------------------------------------------- /docs/manual/plots/truncoct.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/truncoct.eps -------------------------------------------------------------------------------- /docs/manual/plots/truncoct.ogl: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/truncoct.ogl -------------------------------------------------------------------------------- /docs/manual/plots/vcrf.eps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/vcrf.eps -------------------------------------------------------------------------------- /docs/manual/plots/vcrf.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/plots/vcrf.xvg -------------------------------------------------------------------------------- /docs/manual/programs.tex: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/programs.tex -------------------------------------------------------------------------------- /docs/manual/proteins.bst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/proteins.bst -------------------------------------------------------------------------------- /docs/manual/special.tex: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/special.tex -------------------------------------------------------------------------------- /docs/manual/subindex: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/subindex -------------------------------------------------------------------------------- /docs/manual/topology.tex: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/topology.tex -------------------------------------------------------------------------------- /docs/manual/underscore.sty: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/underscore.sty -------------------------------------------------------------------------------- /docs/manual/unpubl.bib: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/manual/unpubl.bib -------------------------------------------------------------------------------- /docs/old-html/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/CMakeLists.txt -------------------------------------------------------------------------------- /docs/old-html/footer.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/footer.html -------------------------------------------------------------------------------- /docs/old-html/header.html.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/header.html.in -------------------------------------------------------------------------------- /docs/old-html/images/xvgr.gif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/images/xvgr.gif -------------------------------------------------------------------------------- /docs/old-html/links.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/links.dat -------------------------------------------------------------------------------- /docs/old-html/online.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online.html -------------------------------------------------------------------------------- /docs/old-html/online/cpt.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/cpt.html -------------------------------------------------------------------------------- /docs/old-html/online/dat.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/dat.html -------------------------------------------------------------------------------- /docs/old-html/online/dlg.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/dlg.html -------------------------------------------------------------------------------- /docs/old-html/online/edi.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/edi.html -------------------------------------------------------------------------------- /docs/old-html/online/edo.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/edo.html -------------------------------------------------------------------------------- /docs/old-html/online/edr.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/edr.html -------------------------------------------------------------------------------- /docs/old-html/online/ene.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/ene.html -------------------------------------------------------------------------------- /docs/old-html/online/eps.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/eps.html -------------------------------------------------------------------------------- /docs/old-html/online/flow.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/flow.html -------------------------------------------------------------------------------- /docs/old-html/online/g96.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/g96.html -------------------------------------------------------------------------------- /docs/old-html/online/gro.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/gro.html -------------------------------------------------------------------------------- /docs/old-html/online/hdb.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/hdb.html -------------------------------------------------------------------------------- /docs/old-html/online/itp.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/itp.html -------------------------------------------------------------------------------- /docs/old-html/online/log.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/log.html -------------------------------------------------------------------------------- /docs/old-html/online/m2p.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/m2p.html -------------------------------------------------------------------------------- /docs/old-html/online/map.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/map.html -------------------------------------------------------------------------------- /docs/old-html/online/mdp.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/mdp.html -------------------------------------------------------------------------------- /docs/old-html/online/mtx.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/mtx.html -------------------------------------------------------------------------------- /docs/old-html/online/ndx.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/ndx.html -------------------------------------------------------------------------------- /docs/old-html/online/out.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/out.html -------------------------------------------------------------------------------- /docs/old-html/online/pdb.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/pdb.html -------------------------------------------------------------------------------- /docs/old-html/online/rtp.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/rtp.html -------------------------------------------------------------------------------- /docs/old-html/online/style.css: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/style.css -------------------------------------------------------------------------------- /docs/old-html/online/tex.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/tex.html -------------------------------------------------------------------------------- /docs/old-html/online/tng.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/tng.html -------------------------------------------------------------------------------- /docs/old-html/online/top.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/top.html -------------------------------------------------------------------------------- /docs/old-html/online/tpr.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/tpr.html -------------------------------------------------------------------------------- /docs/old-html/online/trr.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/trr.html -------------------------------------------------------------------------------- /docs/old-html/online/xpm.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/xpm.html -------------------------------------------------------------------------------- /docs/old-html/online/xtc.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/xtc.html -------------------------------------------------------------------------------- /docs/old-html/online/xvg.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/old-html/online/xvg.html -------------------------------------------------------------------------------- /docs/user-guide/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/user-guide/CMakeLists.txt -------------------------------------------------------------------------------- /docs/user-guide/opencl.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/docs/user-guide/opencl.md -------------------------------------------------------------------------------- /scripts/.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/scripts/.gitignore -------------------------------------------------------------------------------- /scripts/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/scripts/CMakeLists.txt -------------------------------------------------------------------------------- /scripts/GMXRC.bash.cmakein: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/scripts/GMXRC.bash.cmakein -------------------------------------------------------------------------------- /scripts/GMXRC.cmakein: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/scripts/GMXRC.cmakein -------------------------------------------------------------------------------- /scripts/GMXRC.csh.cmakein: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/scripts/GMXRC.csh.cmakein -------------------------------------------------------------------------------- /scripts/GMXRC.zsh.cmakein: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/scripts/GMXRC.zsh.cmakein -------------------------------------------------------------------------------- /scripts/checkheaders.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/scripts/checkheaders.sh -------------------------------------------------------------------------------- /scripts/demux.pl: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/scripts/demux.pl -------------------------------------------------------------------------------- /scripts/grompplog2top: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/scripts/grompplog2top -------------------------------------------------------------------------------- /scripts/make_gromos_bon.pl: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/scripts/make_gromos_bon.pl -------------------------------------------------------------------------------- /scripts/make_gromos_nb.pl: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/scripts/make_gromos_nb.pl -------------------------------------------------------------------------------- /scripts/make_gromos_rtp.pl: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/scripts/make_gromos_rtp.pl -------------------------------------------------------------------------------- /scripts/make_gromos_rtp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/scripts/make_gromos_rtp.py -------------------------------------------------------------------------------- /scripts/xplor2gmx.pl: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/scripts/xplor2gmx.pl -------------------------------------------------------------------------------- /share/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/CMakeLists.txt -------------------------------------------------------------------------------- /share/README.tutor: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/README.tutor -------------------------------------------------------------------------------- /share/template/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/template/CMakeLists.txt -------------------------------------------------------------------------------- /share/template/Makefile.pkg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/template/Makefile.pkg -------------------------------------------------------------------------------- /share/template/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/template/README -------------------------------------------------------------------------------- /share/template/template.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/template/template.cpp -------------------------------------------------------------------------------- /share/top/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/README -------------------------------------------------------------------------------- /share/top/amber03.ff/aminoacids.c.tdb: -------------------------------------------------------------------------------- 1 | ; empty 2 | 3 | 4 | -------------------------------------------------------------------------------- /share/top/amber03.ff/aminoacids.n.tdb: -------------------------------------------------------------------------------- 1 | ; empty 2 | 3 | 4 | -------------------------------------------------------------------------------- /share/top/amber03.ff/dna.arn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber03.ff/dna.arn -------------------------------------------------------------------------------- /share/top/amber03.ff/dna.hdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber03.ff/dna.hdb -------------------------------------------------------------------------------- /share/top/amber03.ff/dna.r2b: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber03.ff/dna.r2b -------------------------------------------------------------------------------- /share/top/amber03.ff/dna.rtp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber03.ff/dna.rtp -------------------------------------------------------------------------------- /share/top/amber03.ff/gbsa.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber03.ff/gbsa.itp -------------------------------------------------------------------------------- /share/top/amber03.ff/ions.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber03.ff/ions.itp -------------------------------------------------------------------------------- /share/top/amber03.ff/rna.arn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber03.ff/rna.arn -------------------------------------------------------------------------------- /share/top/amber03.ff/rna.hdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber03.ff/rna.hdb -------------------------------------------------------------------------------- /share/top/amber03.ff/rna.r2b: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber03.ff/rna.r2b -------------------------------------------------------------------------------- /share/top/amber03.ff/rna.rtp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber03.ff/rna.rtp -------------------------------------------------------------------------------- /share/top/amber03.ff/spc.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber03.ff/spc.itp -------------------------------------------------------------------------------- /share/top/amber03.ff/spce.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber03.ff/spce.itp -------------------------------------------------------------------------------- /share/top/amber03.ff/tip3p.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber03.ff/tip3p.itp -------------------------------------------------------------------------------- /share/top/amber03.ff/tip4p.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber03.ff/tip4p.itp -------------------------------------------------------------------------------- /share/top/amber03.ff/tip5p.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber03.ff/tip5p.itp -------------------------------------------------------------------------------- /share/top/amber03.ff/urea.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber03.ff/urea.itp -------------------------------------------------------------------------------- /share/top/amber94.ff/aminoacids.c.tdb: -------------------------------------------------------------------------------- 1 | ; empty 2 | 3 | 4 | -------------------------------------------------------------------------------- /share/top/amber94.ff/aminoacids.n.tdb: -------------------------------------------------------------------------------- 1 | ; empty 2 | 3 | 4 | -------------------------------------------------------------------------------- /share/top/amber94.ff/dna.arn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber94.ff/dna.arn -------------------------------------------------------------------------------- /share/top/amber94.ff/dna.hdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber94.ff/dna.hdb -------------------------------------------------------------------------------- /share/top/amber94.ff/dna.r2b: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber94.ff/dna.r2b -------------------------------------------------------------------------------- /share/top/amber94.ff/dna.rtp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber94.ff/dna.rtp -------------------------------------------------------------------------------- /share/top/amber94.ff/gbsa.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber94.ff/gbsa.itp -------------------------------------------------------------------------------- /share/top/amber94.ff/ions.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber94.ff/ions.itp -------------------------------------------------------------------------------- /share/top/amber94.ff/rna.arn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber94.ff/rna.arn -------------------------------------------------------------------------------- /share/top/amber94.ff/rna.hdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber94.ff/rna.hdb -------------------------------------------------------------------------------- /share/top/amber94.ff/rna.r2b: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber94.ff/rna.r2b -------------------------------------------------------------------------------- /share/top/amber94.ff/rna.rtp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber94.ff/rna.rtp -------------------------------------------------------------------------------- /share/top/amber94.ff/spc.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber94.ff/spc.itp -------------------------------------------------------------------------------- /share/top/amber94.ff/spce.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber94.ff/spce.itp -------------------------------------------------------------------------------- /share/top/amber94.ff/tip3p.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber94.ff/tip3p.itp -------------------------------------------------------------------------------- /share/top/amber94.ff/tip4p.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber94.ff/tip4p.itp -------------------------------------------------------------------------------- /share/top/amber94.ff/tip5p.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber94.ff/tip5p.itp -------------------------------------------------------------------------------- /share/top/amber94.ff/urea.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber94.ff/urea.itp -------------------------------------------------------------------------------- /share/top/amber96.ff/aminoacids.c.tdb: -------------------------------------------------------------------------------- 1 | ; empty 2 | 3 | 4 | -------------------------------------------------------------------------------- /share/top/amber96.ff/aminoacids.n.tdb: -------------------------------------------------------------------------------- 1 | ; empty 2 | 3 | 4 | -------------------------------------------------------------------------------- /share/top/amber96.ff/dna.arn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber96.ff/dna.arn -------------------------------------------------------------------------------- /share/top/amber96.ff/dna.hdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber96.ff/dna.hdb -------------------------------------------------------------------------------- /share/top/amber96.ff/dna.r2b: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber96.ff/dna.r2b -------------------------------------------------------------------------------- /share/top/amber96.ff/dna.rtp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber96.ff/dna.rtp -------------------------------------------------------------------------------- /share/top/amber96.ff/gbsa.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber96.ff/gbsa.itp -------------------------------------------------------------------------------- /share/top/amber96.ff/ions.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber96.ff/ions.itp -------------------------------------------------------------------------------- /share/top/amber96.ff/rna.arn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber96.ff/rna.arn -------------------------------------------------------------------------------- /share/top/amber96.ff/rna.hdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber96.ff/rna.hdb -------------------------------------------------------------------------------- /share/top/amber96.ff/rna.r2b: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber96.ff/rna.r2b -------------------------------------------------------------------------------- /share/top/amber96.ff/rna.rtp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber96.ff/rna.rtp -------------------------------------------------------------------------------- /share/top/amber96.ff/spc.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber96.ff/spc.itp -------------------------------------------------------------------------------- /share/top/amber96.ff/spce.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber96.ff/spce.itp -------------------------------------------------------------------------------- /share/top/amber96.ff/tip3p.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber96.ff/tip3p.itp -------------------------------------------------------------------------------- /share/top/amber96.ff/tip4p.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber96.ff/tip4p.itp -------------------------------------------------------------------------------- /share/top/amber96.ff/tip5p.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber96.ff/tip5p.itp -------------------------------------------------------------------------------- /share/top/amber96.ff/urea.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber96.ff/urea.itp -------------------------------------------------------------------------------- /share/top/amber99.ff/aminoacids.c.tdb: -------------------------------------------------------------------------------- 1 | ; empty 2 | 3 | 4 | -------------------------------------------------------------------------------- /share/top/amber99.ff/aminoacids.n.tdb: -------------------------------------------------------------------------------- 1 | ; empty 2 | 3 | 4 | -------------------------------------------------------------------------------- /share/top/amber99.ff/dna.arn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99.ff/dna.arn -------------------------------------------------------------------------------- /share/top/amber99.ff/dna.hdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99.ff/dna.hdb -------------------------------------------------------------------------------- /share/top/amber99.ff/dna.r2b: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99.ff/dna.r2b -------------------------------------------------------------------------------- /share/top/amber99.ff/dna.rtp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99.ff/dna.rtp -------------------------------------------------------------------------------- /share/top/amber99.ff/gbsa.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99.ff/gbsa.itp -------------------------------------------------------------------------------- /share/top/amber99.ff/ions.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99.ff/ions.itp -------------------------------------------------------------------------------- /share/top/amber99.ff/rna.arn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99.ff/rna.arn -------------------------------------------------------------------------------- /share/top/amber99.ff/rna.hdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99.ff/rna.hdb -------------------------------------------------------------------------------- /share/top/amber99.ff/rna.r2b: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99.ff/rna.r2b -------------------------------------------------------------------------------- /share/top/amber99.ff/rna.rtp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99.ff/rna.rtp -------------------------------------------------------------------------------- /share/top/amber99.ff/spc.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99.ff/spc.itp -------------------------------------------------------------------------------- /share/top/amber99.ff/spce.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99.ff/spce.itp -------------------------------------------------------------------------------- /share/top/amber99.ff/tip3p.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99.ff/tip3p.itp -------------------------------------------------------------------------------- /share/top/amber99.ff/tip4p.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99.ff/tip4p.itp -------------------------------------------------------------------------------- /share/top/amber99.ff/tip5p.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99.ff/tip5p.itp -------------------------------------------------------------------------------- /share/top/amber99.ff/urea.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99.ff/urea.itp -------------------------------------------------------------------------------- /share/top/amber99sb-ildn.ff/aminoacids.c.tdb: -------------------------------------------------------------------------------- 1 | ; empty 2 | 3 | 4 | -------------------------------------------------------------------------------- /share/top/amber99sb-ildn.ff/aminoacids.n.tdb: -------------------------------------------------------------------------------- 1 | ; empty 2 | 3 | 4 | -------------------------------------------------------------------------------- /share/top/amber99sb.ff/aminoacids.c.tdb: -------------------------------------------------------------------------------- 1 | ; empty 2 | 3 | 4 | -------------------------------------------------------------------------------- /share/top/amber99sb.ff/aminoacids.n.tdb: -------------------------------------------------------------------------------- 1 | ; empty 2 | 3 | 4 | -------------------------------------------------------------------------------- /share/top/amber99sb.ff/dna.arn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99sb.ff/dna.arn -------------------------------------------------------------------------------- /share/top/amber99sb.ff/dna.hdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99sb.ff/dna.hdb -------------------------------------------------------------------------------- /share/top/amber99sb.ff/dna.r2b: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99sb.ff/dna.r2b -------------------------------------------------------------------------------- /share/top/amber99sb.ff/dna.rtp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99sb.ff/dna.rtp -------------------------------------------------------------------------------- /share/top/amber99sb.ff/rna.arn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99sb.ff/rna.arn -------------------------------------------------------------------------------- /share/top/amber99sb.ff/rna.hdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99sb.ff/rna.hdb -------------------------------------------------------------------------------- /share/top/amber99sb.ff/rna.r2b: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99sb.ff/rna.r2b -------------------------------------------------------------------------------- /share/top/amber99sb.ff/rna.rtp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99sb.ff/rna.rtp -------------------------------------------------------------------------------- /share/top/amber99sb.ff/spc.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amber99sb.ff/spc.itp -------------------------------------------------------------------------------- /share/top/amberGS.ff/aminoacids.c.tdb: -------------------------------------------------------------------------------- 1 | ; empty 2 | 3 | 4 | -------------------------------------------------------------------------------- /share/top/amberGS.ff/aminoacids.n.tdb: -------------------------------------------------------------------------------- 1 | ; empty 2 | 3 | 4 | -------------------------------------------------------------------------------- /share/top/amberGS.ff/dna.arn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amberGS.ff/dna.arn -------------------------------------------------------------------------------- /share/top/amberGS.ff/dna.hdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amberGS.ff/dna.hdb -------------------------------------------------------------------------------- /share/top/amberGS.ff/dna.r2b: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amberGS.ff/dna.r2b -------------------------------------------------------------------------------- /share/top/amberGS.ff/dna.rtp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amberGS.ff/dna.rtp -------------------------------------------------------------------------------- /share/top/amberGS.ff/gbsa.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amberGS.ff/gbsa.itp -------------------------------------------------------------------------------- /share/top/amberGS.ff/ions.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amberGS.ff/ions.itp -------------------------------------------------------------------------------- /share/top/amberGS.ff/rna.arn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amberGS.ff/rna.arn -------------------------------------------------------------------------------- /share/top/amberGS.ff/rna.hdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amberGS.ff/rna.hdb -------------------------------------------------------------------------------- /share/top/amberGS.ff/rna.r2b: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amberGS.ff/rna.r2b -------------------------------------------------------------------------------- /share/top/amberGS.ff/rna.rtp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amberGS.ff/rna.rtp -------------------------------------------------------------------------------- /share/top/amberGS.ff/spc.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amberGS.ff/spc.itp -------------------------------------------------------------------------------- /share/top/amberGS.ff/spce.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amberGS.ff/spce.itp -------------------------------------------------------------------------------- /share/top/amberGS.ff/tip3p.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amberGS.ff/tip3p.itp -------------------------------------------------------------------------------- /share/top/amberGS.ff/tip4p.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amberGS.ff/tip4p.itp -------------------------------------------------------------------------------- /share/top/amberGS.ff/tip5p.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amberGS.ff/tip5p.itp -------------------------------------------------------------------------------- /share/top/amberGS.ff/urea.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/amberGS.ff/urea.itp -------------------------------------------------------------------------------- /share/top/atom_nom.tbl: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/atom_nom.tbl -------------------------------------------------------------------------------- /share/top/atommass.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/atommass.dat -------------------------------------------------------------------------------- /share/top/bonds.dlg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/bonds.dlg -------------------------------------------------------------------------------- /share/top/bromacs.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/bromacs.dat -------------------------------------------------------------------------------- /share/top/ca-shift.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/ca-shift.dat -------------------------------------------------------------------------------- /share/top/cb-shift.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/cb-shift.dat -------------------------------------------------------------------------------- /share/top/charmm27.ff/cmap.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/charmm27.ff/cmap.itp -------------------------------------------------------------------------------- /share/top/charmm27.ff/dna.arn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/charmm27.ff/dna.arn -------------------------------------------------------------------------------- /share/top/charmm27.ff/dna.hdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/charmm27.ff/dna.hdb -------------------------------------------------------------------------------- /share/top/charmm27.ff/dna.rtp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/charmm27.ff/dna.rtp -------------------------------------------------------------------------------- /share/top/charmm27.ff/gb.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/charmm27.ff/gb.itp -------------------------------------------------------------------------------- /share/top/charmm27.ff/ions.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/charmm27.ff/ions.itp -------------------------------------------------------------------------------- /share/top/charmm27.ff/lipids.hdb: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /share/top/charmm27.ff/rna.arn: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/charmm27.ff/rna.arn -------------------------------------------------------------------------------- /share/top/charmm27.ff/rna.hdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/charmm27.ff/rna.hdb -------------------------------------------------------------------------------- /share/top/charmm27.ff/rna.r2b: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/charmm27.ff/rna.r2b -------------------------------------------------------------------------------- /share/top/charmm27.ff/rna.rtp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/charmm27.ff/rna.rtp -------------------------------------------------------------------------------- /share/top/charmm27.ff/spc.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/charmm27.ff/spc.itp -------------------------------------------------------------------------------- /share/top/charmm27.ff/spce.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/charmm27.ff/spce.itp -------------------------------------------------------------------------------- /share/top/co-shift.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/co-shift.dat -------------------------------------------------------------------------------- /share/top/defselection.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/defselection.dat -------------------------------------------------------------------------------- /share/top/dgsolv.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/dgsolv.dat -------------------------------------------------------------------------------- /share/top/edissoc.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/edissoc.dat -------------------------------------------------------------------------------- /share/top/electroneg.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/electroneg.dat -------------------------------------------------------------------------------- /share/top/elements.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/elements.dat -------------------------------------------------------------------------------- /share/top/export.dlg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/export.dlg -------------------------------------------------------------------------------- /share/top/ffG43a1.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/ffG43a1.itp -------------------------------------------------------------------------------- /share/top/ffG43a2.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/ffG43a2.itp -------------------------------------------------------------------------------- /share/top/ffG45a3.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/ffG45a3.itp -------------------------------------------------------------------------------- /share/top/ffG53a5.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/ffG53a5.itp -------------------------------------------------------------------------------- /share/top/ffG53a6.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/ffG53a6.itp -------------------------------------------------------------------------------- /share/top/ffoplsaa-n.tst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/ffoplsaa-n.tst -------------------------------------------------------------------------------- /share/top/ffoplsaa.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/ffoplsaa.itp -------------------------------------------------------------------------------- /share/top/flexspc.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/flexspc.itp -------------------------------------------------------------------------------- /share/top/flexspce.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/flexspce.itp -------------------------------------------------------------------------------- /share/top/flexwat-ferguson.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/flexwat-ferguson.itp -------------------------------------------------------------------------------- /share/top/gromos43a1.ff/forcefield.doc: -------------------------------------------------------------------------------- 1 | GROMOS96 43a1 force field 2 | -------------------------------------------------------------------------------- /share/top/gromos43a2.ff/forcefield.doc: -------------------------------------------------------------------------------- 1 | GROMOS96 43a2 force field (improved alkane dihedrals) 2 | -------------------------------------------------------------------------------- /share/top/gromos45a3.ff/forcefield.doc: -------------------------------------------------------------------------------- 1 | GROMOS96 45a3 force field (Schuler JCC 2001 22 1205) 2 | -------------------------------------------------------------------------------- /share/top/gromos53a5.ff/forcefield.doc: -------------------------------------------------------------------------------- 1 | GROMOS96 53a5 force field (JCC 2004 vol 25 pag 1656) 2 | -------------------------------------------------------------------------------- /share/top/gromos53a6.ff/forcefield.doc: -------------------------------------------------------------------------------- 1 | GROMOS96 53a6 force field (JCC 2004 vol 25 pag 1656) 2 | -------------------------------------------------------------------------------- /share/top/gurgle.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/gurgle.dat -------------------------------------------------------------------------------- /share/top/ha-shift.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/ha-shift.dat -------------------------------------------------------------------------------- /share/top/ions.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/ions.itp -------------------------------------------------------------------------------- /share/top/nsfactor.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/nsfactor.dat -------------------------------------------------------------------------------- /share/top/oplsaa.ff/forcefield.doc: -------------------------------------------------------------------------------- 1 | OPLS-AA/L all-atom force field (2001 aminoacid dihedrals) 2 | -------------------------------------------------------------------------------- /share/top/oplsaa.ff/gbsa.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/oplsaa.ff/gbsa.itp -------------------------------------------------------------------------------- /share/top/oplsaa.ff/ions.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/oplsaa.ff/ions.itp -------------------------------------------------------------------------------- /share/top/oplsaa.ff/spc.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/oplsaa.ff/spc.itp -------------------------------------------------------------------------------- /share/top/oplsaa.ff/spce.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/oplsaa.ff/spce.itp -------------------------------------------------------------------------------- /share/top/oplsaa.ff/tip3p.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/oplsaa.ff/tip3p.itp -------------------------------------------------------------------------------- /share/top/oplsaa.ff/tip4p.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/oplsaa.ff/tip4p.itp -------------------------------------------------------------------------------- /share/top/oplsaa.ff/tip5p.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/oplsaa.ff/tip5p.itp -------------------------------------------------------------------------------- /share/top/oplsaa.ff/tip5pe.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/oplsaa.ff/tip5pe.itp -------------------------------------------------------------------------------- /share/top/phbres.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/phbres.dat -------------------------------------------------------------------------------- /share/top/ps.m2p: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/ps.m2p -------------------------------------------------------------------------------- /share/top/random.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/random.dat -------------------------------------------------------------------------------- /share/top/refi_aa.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/refi_aa.dat -------------------------------------------------------------------------------- /share/top/residues.dtd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/residues.dtd -------------------------------------------------------------------------------- /share/top/residues.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/residues.xml -------------------------------------------------------------------------------- /share/top/residuetypes.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/residuetypes.dat -------------------------------------------------------------------------------- /share/top/sfactor.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/sfactor.dat -------------------------------------------------------------------------------- /share/top/spc.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/spc.itp -------------------------------------------------------------------------------- /share/top/spc216.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/spc216.gro -------------------------------------------------------------------------------- /share/top/spce.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/spce.itp -------------------------------------------------------------------------------- /share/top/specbond.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/specbond.dat -------------------------------------------------------------------------------- /share/top/ss.map: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/ss.map -------------------------------------------------------------------------------- /share/top/surface.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/surface.dat -------------------------------------------------------------------------------- /share/top/sw.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/sw.itp -------------------------------------------------------------------------------- /share/top/table6-10.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/table6-10.xvg -------------------------------------------------------------------------------- /share/top/table6-11.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/table6-11.xvg -------------------------------------------------------------------------------- /share/top/table6-12.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/table6-12.xvg -------------------------------------------------------------------------------- /share/top/table6-8.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/table6-8.xvg -------------------------------------------------------------------------------- /share/top/table6-9.xvg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/table6-9.xvg -------------------------------------------------------------------------------- /share/top/tip3p.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/tip3p.itp -------------------------------------------------------------------------------- /share/top/tip4p.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/tip4p.gro -------------------------------------------------------------------------------- /share/top/tip4p.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/tip4p.itp -------------------------------------------------------------------------------- /share/top/tip5p.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/tip5p.gro -------------------------------------------------------------------------------- /share/top/vdw-msms.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/vdw-msms.dat -------------------------------------------------------------------------------- /share/top/vdwradii.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/vdwradii.dat -------------------------------------------------------------------------------- /share/top/xlateat.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/share/top/xlateat.dat -------------------------------------------------------------------------------- /src/.gitignore: -------------------------------------------------------------------------------- 1 | config.h 2 | buildinfo.h 3 | -------------------------------------------------------------------------------- /src/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/CMakeLists.txt -------------------------------------------------------------------------------- /src/GetCompilerInfo.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/GetCompilerInfo.cmake -------------------------------------------------------------------------------- /src/buildinfo.h.cmakein: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/buildinfo.h.cmakein -------------------------------------------------------------------------------- /src/config.h.cmakein: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/config.h.cmakein -------------------------------------------------------------------------------- /src/contrib/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/CMakeLists.txt -------------------------------------------------------------------------------- /src/contrib/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/README -------------------------------------------------------------------------------- /src/contrib/anaf.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/anaf.c -------------------------------------------------------------------------------- /src/contrib/calcfdev.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/calcfdev.c -------------------------------------------------------------------------------- /src/contrib/compnl.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/compnl.c -------------------------------------------------------------------------------- /src/contrib/do_multiprot.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/do_multiprot.c -------------------------------------------------------------------------------- /src/contrib/do_shift.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/do_shift.c -------------------------------------------------------------------------------- /src/contrib/ehanal.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/ehanal.c -------------------------------------------------------------------------------- /src/contrib/ehdata.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/ehdata.c -------------------------------------------------------------------------------- /src/contrib/ehdata.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/ehdata.h -------------------------------------------------------------------------------- /src/contrib/ehole.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/ehole.c -------------------------------------------------------------------------------- /src/contrib/g_anavel.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/g_anavel.c -------------------------------------------------------------------------------- /src/contrib/gen_table.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/gen_table.c -------------------------------------------------------------------------------- /src/contrib/gmx_sdf.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/gmx_sdf.c -------------------------------------------------------------------------------- /src/contrib/gmx_stats_test.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/gmx_stats_test.c -------------------------------------------------------------------------------- /src/contrib/hexamer.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/hexamer.c -------------------------------------------------------------------------------- /src/contrib/hrefify.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/hrefify.c -------------------------------------------------------------------------------- /src/contrib/intest.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/intest.f -------------------------------------------------------------------------------- /src/contrib/mkice.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/mkice.c -------------------------------------------------------------------------------- /src/contrib/random.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/random.c -------------------------------------------------------------------------------- /src/contrib/scripts/ffamber-c.tdb: -------------------------------------------------------------------------------- 1 | [ null ] 2 | -------------------------------------------------------------------------------- /src/contrib/scripts/ffamber-n.tdb: -------------------------------------------------------------------------------- 1 | [ null ] 2 | -------------------------------------------------------------------------------- /src/contrib/scripts/sort-hdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/scripts/sort-hdb -------------------------------------------------------------------------------- /src/contrib/scripts/xlateat.dat: -------------------------------------------------------------------------------- 1 | 0 2 | -------------------------------------------------------------------------------- /src/contrib/test.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/test.c -------------------------------------------------------------------------------- /src/contrib/test_fatal.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/test_fatal.c -------------------------------------------------------------------------------- /src/contrib/testfft.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/testfft.c -------------------------------------------------------------------------------- /src/contrib/testlr.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/testlr.c -------------------------------------------------------------------------------- /src/contrib/testtab.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/testtab.c -------------------------------------------------------------------------------- /src/contrib/testxml.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/testxml.c -------------------------------------------------------------------------------- /src/contrib/timefft.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/timefft.c -------------------------------------------------------------------------------- /src/contrib/total.f: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/contrib/total.f -------------------------------------------------------------------------------- /src/external/.gitattributes: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/external/.gitattributes -------------------------------------------------------------------------------- /src/external/boost/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/external/boost/README -------------------------------------------------------------------------------- /src/external/fftpack/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/external/fftpack/README -------------------------------------------------------------------------------- /src/external/fftpack/fftpack.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/external/fftpack/fftpack.c -------------------------------------------------------------------------------- /src/external/fftpack/fftpack.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/external/fftpack/fftpack.h -------------------------------------------------------------------------------- /src/external/lmfit/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/external/lmfit/README -------------------------------------------------------------------------------- /src/external/lmfit/lmcurve.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/external/lmfit/lmcurve.c -------------------------------------------------------------------------------- /src/external/lmfit/lmcurve.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/external/lmfit/lmcurve.h -------------------------------------------------------------------------------- /src/external/lmfit/lmmin.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/external/lmfit/lmmin.c -------------------------------------------------------------------------------- /src/external/lmfit/lmmin.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/external/lmfit/lmmin.h -------------------------------------------------------------------------------- /src/external/lmfit/lmstruct.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/external/lmfit/lmstruct.h -------------------------------------------------------------------------------- /src/external/tng_io/AUTHORS: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/external/tng_io/AUTHORS -------------------------------------------------------------------------------- /src/external/tng_io/COPYING: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/external/tng_io/COPYING -------------------------------------------------------------------------------- /src/external/tng_io/INSTALL: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/external/tng_io/INSTALL -------------------------------------------------------------------------------- /src/external/tng_io/src/CMakeLists.txt: -------------------------------------------------------------------------------- 1 | add_subdirectory(tests) 2 | -------------------------------------------------------------------------------- /src/gmxpre-config.h.cmakein: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gmxpre-config.h.cmakein -------------------------------------------------------------------------------- /src/gmxpre.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gmxpre.h -------------------------------------------------------------------------------- /src/gromacs/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/CMakeLists.txt -------------------------------------------------------------------------------- /src/gromacs/analysisdata.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/analysisdata.h -------------------------------------------------------------------------------- /src/gromacs/commandline.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/commandline.h -------------------------------------------------------------------------------- /src/gromacs/commandline/.gitignore: -------------------------------------------------------------------------------- 1 | tests/test-bin 2 | -------------------------------------------------------------------------------- /src/gromacs/domdec/domdec.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/domdec/domdec.cpp -------------------------------------------------------------------------------- /src/gromacs/domdec/domdec.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/domdec/domdec.h -------------------------------------------------------------------------------- /src/gromacs/ewald/ewald.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/ewald/ewald.c -------------------------------------------------------------------------------- /src/gromacs/ewald/ewald.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/ewald/ewald.h -------------------------------------------------------------------------------- /src/gromacs/ewald/pme-pp.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/ewald/pme-pp.c -------------------------------------------------------------------------------- /src/gromacs/ewald/pme-simd4.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/ewald/pme-simd4.h -------------------------------------------------------------------------------- /src/gromacs/ewald/pme.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/ewald/pme.c -------------------------------------------------------------------------------- /src/gromacs/ewald/pme.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/ewald/pme.h -------------------------------------------------------------------------------- /src/gromacs/fft/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fft/CMakeLists.txt -------------------------------------------------------------------------------- /src/gromacs/fft/fft.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fft/fft.cpp -------------------------------------------------------------------------------- /src/gromacs/fft/fft.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fft/fft.h -------------------------------------------------------------------------------- /src/gromacs/fft/fft5d.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fft/fft5d.cpp -------------------------------------------------------------------------------- /src/gromacs/fft/fft5d.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fft/fft5d.h -------------------------------------------------------------------------------- /src/gromacs/fft/fft_fftw3.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fft/fft_fftw3.cpp -------------------------------------------------------------------------------- /src/gromacs/fft/fft_mkl.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fft/fft_mkl.cpp -------------------------------------------------------------------------------- /src/gromacs/fft/tests/fft.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fft/tests/fft.cpp -------------------------------------------------------------------------------- /src/gromacs/fileio/confio.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/confio.c -------------------------------------------------------------------------------- /src/gromacs/fileio/confio.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/confio.h -------------------------------------------------------------------------------- /src/gromacs/fileio/enxio.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/enxio.c -------------------------------------------------------------------------------- /src/gromacs/fileio/enxio.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/enxio.h -------------------------------------------------------------------------------- /src/gromacs/fileio/filenm.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/filenm.c -------------------------------------------------------------------------------- /src/gromacs/fileio/filenm.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/filenm.h -------------------------------------------------------------------------------- /src/gromacs/fileio/gmxfio.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/gmxfio.c -------------------------------------------------------------------------------- /src/gromacs/fileio/gmxfio.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/gmxfio.h -------------------------------------------------------------------------------- /src/gromacs/fileio/gmxfio_rw.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/gmxfio_rw.c -------------------------------------------------------------------------------- /src/gromacs/fileio/libxdrf.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/libxdrf.c -------------------------------------------------------------------------------- /src/gromacs/fileio/matio.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/matio.cpp -------------------------------------------------------------------------------- /src/gromacs/fileio/matio.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/matio.h -------------------------------------------------------------------------------- /src/gromacs/fileio/md5.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/md5.c -------------------------------------------------------------------------------- /src/gromacs/fileio/md5.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/md5.h -------------------------------------------------------------------------------- /src/gromacs/fileio/mdoutf.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/mdoutf.c -------------------------------------------------------------------------------- /src/gromacs/fileio/mdoutf.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/mdoutf.h -------------------------------------------------------------------------------- /src/gromacs/fileio/mtxio.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/mtxio.c -------------------------------------------------------------------------------- /src/gromacs/fileio/mtxio.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/mtxio.h -------------------------------------------------------------------------------- /src/gromacs/fileio/pdbio.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/pdbio.c -------------------------------------------------------------------------------- /src/gromacs/fileio/pdbio.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/pdbio.h -------------------------------------------------------------------------------- /src/gromacs/fileio/strdb.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/strdb.c -------------------------------------------------------------------------------- /src/gromacs/fileio/strdb.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/strdb.h -------------------------------------------------------------------------------- /src/gromacs/fileio/tngio.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/tngio.cpp -------------------------------------------------------------------------------- /src/gromacs/fileio/tngio.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/tngio.h -------------------------------------------------------------------------------- /src/gromacs/fileio/tpxio.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/tpxio.c -------------------------------------------------------------------------------- /src/gromacs/fileio/tpxio.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/tpxio.h -------------------------------------------------------------------------------- /src/gromacs/fileio/trnio.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/trnio.c -------------------------------------------------------------------------------- /src/gromacs/fileio/trnio.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/trnio.h -------------------------------------------------------------------------------- /src/gromacs/fileio/trx.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/trx.h -------------------------------------------------------------------------------- /src/gromacs/fileio/trxio.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/trxio.c -------------------------------------------------------------------------------- /src/gromacs/fileio/trxio.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/trxio.h -------------------------------------------------------------------------------- /src/gromacs/fileio/vmdio.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/vmdio.c -------------------------------------------------------------------------------- /src/gromacs/fileio/vmdio.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/vmdio.h -------------------------------------------------------------------------------- /src/gromacs/fileio/writeps.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/writeps.c -------------------------------------------------------------------------------- /src/gromacs/fileio/writeps.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/writeps.h -------------------------------------------------------------------------------- /src/gromacs/fileio/xdrd.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/xdrd.c -------------------------------------------------------------------------------- /src/gromacs/fileio/xdrf.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/xdrf.h -------------------------------------------------------------------------------- /src/gromacs/fileio/xtcio.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/xtcio.c -------------------------------------------------------------------------------- /src/gromacs/fileio/xtcio.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/xtcio.h -------------------------------------------------------------------------------- /src/gromacs/fileio/xvgr.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/xvgr.cpp -------------------------------------------------------------------------------- /src/gromacs/fileio/xvgr.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/fileio/xvgr.h -------------------------------------------------------------------------------- /src/gromacs/gmxana/anadih.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/anadih.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/binsearch.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/binsearch.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/binsearch.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/binsearch.h -------------------------------------------------------------------------------- /src/gromacs/gmxana/cmat.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/cmat.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/cmat.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/cmat.h -------------------------------------------------------------------------------- /src/gromacs/gmxana/dlist.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/dlist.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/edittop.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/edittop.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/eigio.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/eigio.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/eigio.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/eigio.h -------------------------------------------------------------------------------- /src/gromacs/gmxana/fitahx.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/fitahx.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/fitahx.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/fitahx.h -------------------------------------------------------------------------------- /src/gromacs/gmxana/geminate.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/geminate.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/geminate.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/geminate.h -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_ana.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_ana.h -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_angle.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_angle.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_bar.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_bar.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_chi.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_chi.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_covar.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_covar.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_disre.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_disre.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_dos.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_dos.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_genpr.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_genpr.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_hbond.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_hbond.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_helix.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_helix.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_lie.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_lie.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_mdmat.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_mdmat.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_morph.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_morph.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_msd.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_msd.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_nmeig.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_nmeig.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_nmens.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_nmens.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_order.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_order.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_rama.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_rama.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_rdf.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_rdf.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_rms.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_rms.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_rmsf.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_rmsf.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_sans.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_sans.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_saxs.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_saxs.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_sham.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_sham.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_spol.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_spol.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_tcaf.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_tcaf.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_traj.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_traj.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gmx_wheel.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gmx_wheel.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/gstat.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/gstat.h -------------------------------------------------------------------------------- /src/gromacs/gmxana/hxprops.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/hxprops.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/hxprops.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/hxprops.h -------------------------------------------------------------------------------- /src/gromacs/gmxana/interf.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/interf.h -------------------------------------------------------------------------------- /src/gromacs/gmxana/nrama.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/nrama.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/nrama.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/nrama.h -------------------------------------------------------------------------------- /src/gromacs/gmxana/nsfactor.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/nsfactor.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/nsfactor.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/nsfactor.h -------------------------------------------------------------------------------- /src/gromacs/gmxana/pp2shift.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/pp2shift.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/princ.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/princ.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/princ.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/princ.h -------------------------------------------------------------------------------- /src/gromacs/gmxana/sfactor.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/sfactor.c -------------------------------------------------------------------------------- /src/gromacs/gmxana/sfactor.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxana/sfactor.h -------------------------------------------------------------------------------- /src/gromacs/gmxlib/calcgrid.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxlib/calcgrid.c -------------------------------------------------------------------------------- /src/gromacs/gmxlib/disre.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxlib/disre.c -------------------------------------------------------------------------------- /src/gromacs/gmxlib/gmx_cpuid.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxlib/gmx_cpuid.c -------------------------------------------------------------------------------- /src/gromacs/gmxlib/ifunc.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxlib/ifunc.c -------------------------------------------------------------------------------- /src/gromacs/gmxlib/inputrec.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxlib/inputrec.c -------------------------------------------------------------------------------- /src/gromacs/gmxlib/main.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxlib/main.cpp -------------------------------------------------------------------------------- /src/gromacs/gmxlib/names.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxlib/names.c -------------------------------------------------------------------------------- /src/gromacs/gmxlib/network.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxlib/network.c -------------------------------------------------------------------------------- /src/gromacs/gmxlib/nrnb.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxlib/nrnb.c -------------------------------------------------------------------------------- /src/gromacs/gmxlib/oenv.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxlib/oenv.cpp -------------------------------------------------------------------------------- /src/gromacs/gmxlib/orires.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxlib/orires.c -------------------------------------------------------------------------------- /src/gromacs/gmxlib/rbin.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxlib/rbin.c -------------------------------------------------------------------------------- /src/gromacs/gmxlib/readinp.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxlib/readinp.c -------------------------------------------------------------------------------- /src/gromacs/gmxlib/splitter.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxlib/splitter.c -------------------------------------------------------------------------------- /src/gromacs/gmxlib/txtdump.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxlib/txtdump.c -------------------------------------------------------------------------------- /src/gromacs/gmxlib/typedefs.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxlib/typedefs.c -------------------------------------------------------------------------------- /src/gromacs/gmxlib/viewit.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxlib/viewit.c -------------------------------------------------------------------------------- /src/gromacs/gmxlib/warninp.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/gmxlib/warninp.c -------------------------------------------------------------------------------- /src/gromacs/imd/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/imd/CMakeLists.txt -------------------------------------------------------------------------------- /src/gromacs/imd/imd.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/imd/imd.c -------------------------------------------------------------------------------- /src/gromacs/imd/imd.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/imd/imd.h -------------------------------------------------------------------------------- /src/gromacs/imd/imdsocket.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/imd/imdsocket.c -------------------------------------------------------------------------------- /src/gromacs/imd/imdsocket.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/imd/imdsocket.h -------------------------------------------------------------------------------- /src/gromacs/legacyheaders/ns.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/legacyheaders/ns.h -------------------------------------------------------------------------------- /src/gromacs/math/do_fit.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/math/do_fit.c -------------------------------------------------------------------------------- /src/gromacs/math/do_fit.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/math/do_fit.h -------------------------------------------------------------------------------- /src/gromacs/math/gmxcomplex.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/math/gmxcomplex.h -------------------------------------------------------------------------------- /src/gromacs/math/invsqrt.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/math/invsqrt.c -------------------------------------------------------------------------------- /src/gromacs/math/units.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/math/units.c -------------------------------------------------------------------------------- /src/gromacs/math/units.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/math/units.h -------------------------------------------------------------------------------- /src/gromacs/math/utilities.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/math/utilities.c -------------------------------------------------------------------------------- /src/gromacs/math/utilities.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/math/utilities.h -------------------------------------------------------------------------------- /src/gromacs/math/vec.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/math/vec.h -------------------------------------------------------------------------------- /src/gromacs/math/vectypes.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/math/vectypes.h -------------------------------------------------------------------------------- /src/gromacs/mdlib/adress.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/adress.c -------------------------------------------------------------------------------- /src/gromacs/mdlib/adress.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/adress.h -------------------------------------------------------------------------------- /src/gromacs/mdlib/bitmask.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/bitmask.h -------------------------------------------------------------------------------- /src/gromacs/mdlib/calcmu.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/calcmu.cpp -------------------------------------------------------------------------------- /src/gromacs/mdlib/calcvir.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/calcvir.cpp -------------------------------------------------------------------------------- /src/gromacs/mdlib/clincs.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/clincs.cpp -------------------------------------------------------------------------------- /src/gromacs/mdlib/constr.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/constr.cpp -------------------------------------------------------------------------------- /src/gromacs/mdlib/coupling.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/coupling.cpp -------------------------------------------------------------------------------- /src/gromacs/mdlib/csettle.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/csettle.cpp -------------------------------------------------------------------------------- /src/gromacs/mdlib/ebin.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/ebin.c -------------------------------------------------------------------------------- /src/gromacs/mdlib/expanded.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/expanded.c -------------------------------------------------------------------------------- /src/gromacs/mdlib/force.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/force.cpp -------------------------------------------------------------------------------- /src/gromacs/mdlib/forcerec.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/forcerec.cpp -------------------------------------------------------------------------------- /src/gromacs/mdlib/genborn.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/genborn.c -------------------------------------------------------------------------------- /src/gromacs/mdlib/groupcoord.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/groupcoord.h -------------------------------------------------------------------------------- /src/gromacs/mdlib/mdatom.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/mdatom.cpp -------------------------------------------------------------------------------- /src/gromacs/mdlib/mdebin.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/mdebin.c -------------------------------------------------------------------------------- /src/gromacs/mdlib/mdebin_bar.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/mdebin_bar.c -------------------------------------------------------------------------------- /src/gromacs/mdlib/mdebin_bar.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/mdebin_bar.h -------------------------------------------------------------------------------- /src/gromacs/mdlib/minimize.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/minimize.cpp -------------------------------------------------------------------------------- /src/gromacs/mdlib/nb_verlet.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/nb_verlet.h -------------------------------------------------------------------------------- /src/gromacs/mdlib/nbnxn_gpu.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/nbnxn_gpu.h -------------------------------------------------------------------------------- /src/gromacs/mdlib/nbnxn_simd.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/nbnxn_simd.h -------------------------------------------------------------------------------- /src/gromacs/mdlib/ns.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/ns.c -------------------------------------------------------------------------------- /src/gromacs/mdlib/nsgrid.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/nsgrid.c -------------------------------------------------------------------------------- /src/gromacs/mdlib/perf_est.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/perf_est.c -------------------------------------------------------------------------------- /src/gromacs/mdlib/qm_gamess.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/qm_gamess.c -------------------------------------------------------------------------------- /src/gromacs/mdlib/qm_mopac.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/qm_mopac.c -------------------------------------------------------------------------------- /src/gromacs/mdlib/qm_orca.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/qm_orca.c -------------------------------------------------------------------------------- /src/gromacs/mdlib/qmmm.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/qmmm.c -------------------------------------------------------------------------------- /src/gromacs/mdlib/rf_util.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/rf_util.c -------------------------------------------------------------------------------- /src/gromacs/mdlib/shakef.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/shakef.cpp -------------------------------------------------------------------------------- /src/gromacs/mdlib/shellfc.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/shellfc.cpp -------------------------------------------------------------------------------- /src/gromacs/mdlib/sim_util.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/sim_util.cpp -------------------------------------------------------------------------------- /src/gromacs/mdlib/stat.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/stat.cpp -------------------------------------------------------------------------------- /src/gromacs/mdlib/tables.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/tables.c -------------------------------------------------------------------------------- /src/gromacs/mdlib/tgroup.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/tgroup.c -------------------------------------------------------------------------------- /src/gromacs/mdlib/tpi.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/tpi.cpp -------------------------------------------------------------------------------- /src/gromacs/mdlib/update.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/update.cpp -------------------------------------------------------------------------------- /src/gromacs/mdlib/vcm.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/vcm.cpp -------------------------------------------------------------------------------- /src/gromacs/mdlib/vsite.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/vsite.cpp -------------------------------------------------------------------------------- /src/gromacs/mdlib/wall.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/wall.c -------------------------------------------------------------------------------- /src/gromacs/mdlib/wnblist.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/mdlib/wnblist.c -------------------------------------------------------------------------------- /src/gromacs/options.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/options.h -------------------------------------------------------------------------------- /src/gromacs/options/options.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/options/options.h -------------------------------------------------------------------------------- /src/gromacs/pbcutil/ishift.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/pbcutil/ishift.h -------------------------------------------------------------------------------- /src/gromacs/pbcutil/mshift.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/pbcutil/mshift.cpp -------------------------------------------------------------------------------- /src/gromacs/pbcutil/mshift.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/pbcutil/mshift.h -------------------------------------------------------------------------------- /src/gromacs/pbcutil/pbc.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/pbcutil/pbc.c -------------------------------------------------------------------------------- /src/gromacs/pbcutil/pbc.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/pbcutil/pbc.h -------------------------------------------------------------------------------- /src/gromacs/pbcutil/rmpbc.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/pbcutil/rmpbc.c -------------------------------------------------------------------------------- /src/gromacs/pbcutil/rmpbc.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/pbcutil/rmpbc.h -------------------------------------------------------------------------------- /src/gromacs/pulling/pull.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/pulling/pull.c -------------------------------------------------------------------------------- /src/gromacs/pulling/pull.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/pulling/pull.h -------------------------------------------------------------------------------- /src/gromacs/pulling/pullutil.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/pulling/pullutil.c -------------------------------------------------------------------------------- /src/gromacs/random/random.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/random/random.c -------------------------------------------------------------------------------- /src/gromacs/random/random.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/random/random.h -------------------------------------------------------------------------------- /src/gromacs/selection.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/selection.h -------------------------------------------------------------------------------- /src/gromacs/selection/parser.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/selection/parser.h -------------------------------------------------------------------------------- /src/gromacs/selection/parser.y: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/selection/parser.y -------------------------------------------------------------------------------- /src/gromacs/selection/symrec.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/selection/symrec.h -------------------------------------------------------------------------------- /src/gromacs/simd/simd.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/simd/simd.h -------------------------------------------------------------------------------- /src/gromacs/simd/simd_math.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/simd/simd_math.h -------------------------------------------------------------------------------- /src/gromacs/simd/tests/base.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/simd/tests/base.h -------------------------------------------------------------------------------- /src/gromacs/simd/tests/simd.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/simd/tests/simd.h -------------------------------------------------------------------------------- /src/gromacs/simd/tests/simd4.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/simd/tests/simd4.h -------------------------------------------------------------------------------- /src/gromacs/swap/enums.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/swap/enums.h -------------------------------------------------------------------------------- /src/gromacs/swap/swapcoords.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/swap/swapcoords.h -------------------------------------------------------------------------------- /src/gromacs/timing/wallcycle.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/timing/wallcycle.c -------------------------------------------------------------------------------- /src/gromacs/timing/wallcycle.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/timing/wallcycle.h -------------------------------------------------------------------------------- /src/gromacs/tools/check.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/tools/check.c -------------------------------------------------------------------------------- /src/gromacs/tools/check.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/tools/check.h -------------------------------------------------------------------------------- /src/gromacs/tools/compare.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/tools/compare.c -------------------------------------------------------------------------------- /src/gromacs/tools/compare.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/tools/compare.h -------------------------------------------------------------------------------- /src/gromacs/tools/dump.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/tools/dump.c -------------------------------------------------------------------------------- /src/gromacs/tools/dump.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/tools/dump.h -------------------------------------------------------------------------------- /src/gromacs/topology/atoms.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/topology/atoms.cpp -------------------------------------------------------------------------------- /src/gromacs/topology/atoms.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/topology/atoms.h -------------------------------------------------------------------------------- /src/gromacs/topology/block.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/topology/block.cpp -------------------------------------------------------------------------------- /src/gromacs/topology/block.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/topology/block.h -------------------------------------------------------------------------------- /src/gromacs/topology/idef.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/topology/idef.h -------------------------------------------------------------------------------- /src/gromacs/topology/index.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/topology/index.cpp -------------------------------------------------------------------------------- /src/gromacs/topology/index.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/topology/index.h -------------------------------------------------------------------------------- /src/gromacs/topology/symtab.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/topology/symtab.h -------------------------------------------------------------------------------- /src/gromacs/topology/topsort.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/topology/topsort.c -------------------------------------------------------------------------------- /src/gromacs/topology/topsort.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/topology/topsort.h -------------------------------------------------------------------------------- /src/gromacs/utility.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/utility.h -------------------------------------------------------------------------------- /src/gromacs/utility/.gitignore: -------------------------------------------------------------------------------- 1 | baseversion-gen.c 2 | -------------------------------------------------------------------------------- /src/gromacs/utility/arrayref.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/utility/arrayref.h -------------------------------------------------------------------------------- /src/gromacs/utility/file.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/utility/file.cpp -------------------------------------------------------------------------------- /src/gromacs/utility/file.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/utility/file.h -------------------------------------------------------------------------------- /src/gromacs/utility/flags.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/utility/flags.h -------------------------------------------------------------------------------- /src/gromacs/utility/futil.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/utility/futil.cpp -------------------------------------------------------------------------------- /src/gromacs/utility/futil.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/utility/futil.h -------------------------------------------------------------------------------- /src/gromacs/utility/gmxmpi.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/utility/gmxmpi.h -------------------------------------------------------------------------------- /src/gromacs/utility/gmxomp.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/utility/gmxomp.cpp -------------------------------------------------------------------------------- /src/gromacs/utility/gmxomp.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/utility/gmxomp.h -------------------------------------------------------------------------------- /src/gromacs/utility/gmxregex.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/utility/gmxregex.h -------------------------------------------------------------------------------- /src/gromacs/utility/init.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/utility/init.cpp -------------------------------------------------------------------------------- /src/gromacs/utility/init.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/utility/init.h -------------------------------------------------------------------------------- /src/gromacs/utility/path.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/utility/path.cpp -------------------------------------------------------------------------------- /src/gromacs/utility/path.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/utility/path.h -------------------------------------------------------------------------------- /src/gromacs/utility/real.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/utility/real.h -------------------------------------------------------------------------------- /src/gromacs/utility/smalloc.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/utility/smalloc.c -------------------------------------------------------------------------------- /src/gromacs/utility/smalloc.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/utility/smalloc.h -------------------------------------------------------------------------------- /src/gromacs/utility/sysinfo.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/utility/sysinfo.h -------------------------------------------------------------------------------- /src/gromacs/version.h.cmakein: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/gromacs/version.h.cmakein -------------------------------------------------------------------------------- /src/programs/.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/.gitignore -------------------------------------------------------------------------------- /src/programs/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/CMakeLists.txt -------------------------------------------------------------------------------- /src/programs/gmx.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/gmx.cpp -------------------------------------------------------------------------------- /src/programs/legacymodules.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/legacymodules.cpp -------------------------------------------------------------------------------- /src/programs/legacymodules.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/legacymodules.h -------------------------------------------------------------------------------- /src/programs/mdrun/deform.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/mdrun/deform.h -------------------------------------------------------------------------------- /src/programs/mdrun/md.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/mdrun/md.cpp -------------------------------------------------------------------------------- /src/programs/mdrun/mdrun.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/mdrun/mdrun.cpp -------------------------------------------------------------------------------- /src/programs/mdrun/membed.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/mdrun/membed.c -------------------------------------------------------------------------------- /src/programs/mdrun/membed.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/mdrun/membed.h -------------------------------------------------------------------------------- /src/programs/mdrun/repl_ex.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/mdrun/repl_ex.cpp -------------------------------------------------------------------------------- /src/programs/mdrun/repl_ex.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/mdrun/repl_ex.h -------------------------------------------------------------------------------- /src/programs/mdrun/runner.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/mdrun/runner.cpp -------------------------------------------------------------------------------- /src/programs/mdrun_main.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/mdrun_main.cpp -------------------------------------------------------------------------------- /src/programs/view/3dview.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/3dview.cpp -------------------------------------------------------------------------------- /src/programs/view/3dview.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/3dview.h -------------------------------------------------------------------------------- /src/programs/view/Xstuff.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/Xstuff.h -------------------------------------------------------------------------------- /src/programs/view/alert.bm: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/alert.bm -------------------------------------------------------------------------------- /src/programs/view/buttons.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/buttons.cpp -------------------------------------------------------------------------------- /src/programs/view/buttons.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/buttons.h -------------------------------------------------------------------------------- /src/programs/view/dialogs.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/dialogs.cpp -------------------------------------------------------------------------------- /src/programs/view/dialogs.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/dialogs.h -------------------------------------------------------------------------------- /src/programs/view/ff.bm: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/ff.bm -------------------------------------------------------------------------------- /src/programs/view/fgrid.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/fgrid.cpp -------------------------------------------------------------------------------- /src/programs/view/fgrid.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/fgrid.h -------------------------------------------------------------------------------- /src/programs/view/filter.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/filter.cpp -------------------------------------------------------------------------------- /src/programs/view/gromacs.bm: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/gromacs.bm -------------------------------------------------------------------------------- /src/programs/view/info.bm: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/info.bm -------------------------------------------------------------------------------- /src/programs/view/logo.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/logo.cpp -------------------------------------------------------------------------------- /src/programs/view/logo.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/logo.h -------------------------------------------------------------------------------- /src/programs/view/manager.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/manager.cpp -------------------------------------------------------------------------------- /src/programs/view/manager.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/manager.h -------------------------------------------------------------------------------- /src/programs/view/molps.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/molps.cpp -------------------------------------------------------------------------------- /src/programs/view/molps.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/molps.h -------------------------------------------------------------------------------- /src/programs/view/nleg.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/nleg.cpp -------------------------------------------------------------------------------- /src/programs/view/nleg.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/nleg.h -------------------------------------------------------------------------------- /src/programs/view/nmol.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/nmol.cpp -------------------------------------------------------------------------------- /src/programs/view/nmol.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/nmol.h -------------------------------------------------------------------------------- /src/programs/view/play.bm: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/play.bm -------------------------------------------------------------------------------- /src/programs/view/popup.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/popup.cpp -------------------------------------------------------------------------------- /src/programs/view/popup.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/popup.h -------------------------------------------------------------------------------- /src/programs/view/pulldown.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/pulldown.cpp -------------------------------------------------------------------------------- /src/programs/view/pulldown.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/pulldown.h -------------------------------------------------------------------------------- /src/programs/view/rewind.bm: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/rewind.bm -------------------------------------------------------------------------------- /src/programs/view/stop.bm: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/stop.bm -------------------------------------------------------------------------------- /src/programs/view/stop_ani.bm: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/stop_ani.bm -------------------------------------------------------------------------------- /src/programs/view/view.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/view.cpp -------------------------------------------------------------------------------- /src/programs/view/view.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/view.h -------------------------------------------------------------------------------- /src/programs/view/x11.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/x11.cpp -------------------------------------------------------------------------------- /src/programs/view/x11.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/x11.h -------------------------------------------------------------------------------- /src/programs/view/xdlg.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/xdlg.cpp -------------------------------------------------------------------------------- /src/programs/view/xdlg.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/xdlg.h -------------------------------------------------------------------------------- /src/programs/view/xdlghi.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/xdlghi.cpp -------------------------------------------------------------------------------- /src/programs/view/xdlghi.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/xdlghi.h -------------------------------------------------------------------------------- /src/programs/view/xdlgitem.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/xdlgitem.cpp -------------------------------------------------------------------------------- /src/programs/view/xdlgitem.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/xdlgitem.h -------------------------------------------------------------------------------- /src/programs/view/xmb.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/xmb.cpp -------------------------------------------------------------------------------- /src/programs/view/xmb.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/xmb.h -------------------------------------------------------------------------------- /src/programs/view/xutil.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/xutil.cpp -------------------------------------------------------------------------------- /src/programs/view/xutil.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/programs/view/xutil.h -------------------------------------------------------------------------------- /src/testutils/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/testutils/CMakeLists.txt -------------------------------------------------------------------------------- /src/testutils/TestMacros.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/testutils/TestMacros.cmake -------------------------------------------------------------------------------- /src/testutils/cmdlinetest.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/testutils/cmdlinetest.cpp -------------------------------------------------------------------------------- /src/testutils/cmdlinetest.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/testutils/cmdlinetest.h -------------------------------------------------------------------------------- /src/testutils/copy_xsl.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/testutils/copy_xsl.sh -------------------------------------------------------------------------------- /src/testutils/mpi-printer.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/testutils/mpi-printer.cpp -------------------------------------------------------------------------------- /src/testutils/mpi-printer.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/testutils/mpi-printer.h -------------------------------------------------------------------------------- /src/testutils/refdata.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/testutils/refdata.cpp -------------------------------------------------------------------------------- /src/testutils/refdata.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/testutils/refdata.h -------------------------------------------------------------------------------- /src/testutils/stringtest.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/testutils/stringtest.cpp -------------------------------------------------------------------------------- /src/testutils/stringtest.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/testutils/stringtest.h -------------------------------------------------------------------------------- /src/testutils/testasserts.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/testutils/testasserts.cpp -------------------------------------------------------------------------------- /src/testutils/testasserts.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/testutils/testasserts.h -------------------------------------------------------------------------------- /src/testutils/testexceptions.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/testutils/testexceptions.h -------------------------------------------------------------------------------- /src/testutils/testoptions.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/testutils/testoptions.cpp -------------------------------------------------------------------------------- /src/testutils/testoptions.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/src/testutils/testoptions.h -------------------------------------------------------------------------------- /src/testutils/tests/.gitignore: -------------------------------------------------------------------------------- 1 | refdata 2 | -------------------------------------------------------------------------------- /tests/.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/tests/.gitignore -------------------------------------------------------------------------------- /tests/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/tests/CMakeLists.txt -------------------------------------------------------------------------------- /tests/CppCheck.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/StreamHPC/gromacs/HEAD/tests/CppCheck.cmake --------------------------------------------------------------------------------