├── .gitattributes ├── .gitignore ├── .nb ├── AUTHORS ├── BUGS ├── COPYING ├── ChangeLog ├── Docs ├── Appendix │ └── appendix.tex ├── Code │ └── code.tex ├── Examples │ ├── ButaneUADihedral.pdf │ ├── Figures │ │ ├── Gibbs │ │ │ ├── CO2 │ │ │ │ ├── GibbsCO2.eps │ │ │ │ ├── GibbsCO2.pdf │ │ │ │ ├── liquid.data │ │ │ │ ├── plot │ │ │ │ ├── sim.data │ │ │ │ └── vapor.data │ │ │ └── benzene │ │ │ │ ├── GibbsBenzene.eps │ │ │ │ ├── GibbsBenzene.pdf │ │ │ │ ├── data_lj │ │ │ │ ├── data_ljreal │ │ │ │ ├── liquid.data │ │ │ │ ├── plot │ │ │ │ └── vapor.data │ │ ├── LTA_dcTST.png │ │ ├── RDF │ │ │ ├── RDFWater.eps │ │ │ ├── RDFWater.pdf │ │ │ ├── RDF_Hw_Hw.dat │ │ │ ├── RDF_Ow_Hw.dat │ │ │ ├── RDF_Ow_Ow.dat │ │ │ └── plot │ │ ├── TorsionPotential │ │ │ ├── ButaneUADihedral.eps │ │ │ ├── ButaneUADihedral.pdf │ │ │ ├── Histogram_butane_0_BendAngle0.dat │ │ │ ├── Histogram_butane_0_BendAngle1.dat │ │ │ ├── Histogram_butane_0_BondLength0.dat │ │ │ ├── Histogram_butane_0_BondLength1.dat │ │ │ ├── Histogram_butane_0_BondLength2.dat │ │ │ ├── Histogram_butane_0_TorsionAngle0.dat │ │ │ └── plot │ │ └── Umbrella │ │ │ ├── BiasingProfile │ │ │ ├── BiasingSpline.eps │ │ │ ├── BiasingSpline.pdf │ │ │ ├── BiasingSpline_methane_0.dat │ │ │ └── plot │ │ │ └── Histogram │ │ │ ├── Histogram_methane_0_Bead0.dat_A │ │ │ ├── Histogram_methane_0_Bead0.dat_B │ │ │ ├── Histogram_methane_0_Bead0.dat_C │ │ │ ├── UmbrellaHistogram.eps │ │ │ ├── UmbrellaHistogram.pdf │ │ │ └── plot │ ├── GibbsCO2.pdf │ ├── RDFWater.pdf │ └── examples.tex ├── FileName.tex ├── InputFiles │ ├── Figures │ │ ├── IRMOF-8 │ │ │ ├── IRMOF-8-full.jpg │ │ │ ├── IRMOF-8-full.pdb │ │ │ ├── IRMOF-8.jpg │ │ │ ├── IRMOF-8.pdb │ │ │ ├── pbcbox.tcl │ │ │ ├── pbctools.tcl │ │ │ ├── plot.pov │ │ │ └── run │ │ ├── IRMOF1-Asymetric │ │ │ ├── AsymetricUnitCell.pdb │ │ │ ├── Framework.cssr │ │ │ ├── Framework.mol │ │ │ ├── Framework.pdb │ │ │ ├── IRMOF-1-asymmetric.jpg │ │ │ ├── IRMOF-1.jpg │ │ │ ├── pbcbox.tcl │ │ │ ├── pbctools.tcl │ │ │ ├── plot.pov │ │ │ └── run │ │ ├── MOF-1-cif │ │ │ ├── 238860.cif │ │ │ ├── 238860.pdb │ │ │ ├── MOF-1-cif.jpg │ │ │ ├── pbcbox.tcl │ │ │ ├── pbctools.tcl │ │ │ ├── plot.pov │ │ │ └── run │ │ └── MOF-1-dmol │ │ │ ├── Framework.pdb │ │ │ ├── MOF-1-dmol.jpg │ │ │ ├── pbcbox.tcl │ │ │ ├── pbctools.tcl │ │ │ ├── plot.pov │ │ │ └── run │ ├── IRMOF-1-asymmetric.jpg │ ├── IRMOF-1.jpg │ ├── IRMOF-8-full.jpg │ ├── IRMOF-8.jpg │ ├── MOF-1-cif.jpg │ ├── MOF-1-dmol.jpg │ ├── NU-100.jpg │ ├── Thumbs.db │ ├── biblio.bib │ ├── input_files.tex │ └── jpc.bst ├── Introduction │ └── introduction.tex ├── NU-110.jpg ├── Potentials │ ├── ImproperTorsionAngleMinus.jpg │ ├── ImproperTorsionAnglePlus.jpg │ ├── ImproperTorsionAngleTypeA.jpg │ ├── ImproperTorsionAngleTypeB.jpg │ ├── TorsionAngleMinus.jpg │ ├── TorsionAnglePlus.jpg │ ├── WilsonAngleMinus.jpg │ ├── WilsonAnglePlus.jpg │ ├── biblio.bib │ └── potentials.tex ├── RHO.jpg ├── TroubleShooting │ └── troubleshooting.tex ├── Tutorial │ ├── Ammonia-fractional.jpg │ ├── Ammonia-fractional.tiff │ ├── Ammonia-system.jpg │ ├── Ammonia-system.tiff │ ├── MIL-47-2x2x4.jpg │ ├── MIL-47-2x2x4.tiff │ ├── MIL-47.jpg │ ├── MIL-47.tiff │ ├── biblio.bib │ ├── jpc.bst │ ├── tutorial.tex │ └── tutorial.tex.bak ├── Visualization │ ├── DDR_picture_1.jpg │ ├── DDR_picture_2.jpg │ ├── DDR_picture_3.jpg │ ├── ERI_CO2_density.jpg │ ├── ERI_ball_stick_front.jpg │ ├── ERI_ball_stick_side.jpg │ ├── ERI_picture_all.jpg │ ├── ERI_snapshot.jpg │ ├── ERI_surface.jpg │ └── visualization.tex ├── algorithm2e.sty ├── fig4tex.sty ├── fig4tex.tex ├── palatcm.sty ├── raspa.out ├── raspa.pdf ├── raspa.tex └── raspa.toc ├── INSTALL ├── LICENSE ├── MANIFEST.in ├── Makefile.am ├── NEWS ├── README ├── README.md ├── acconfig.h ├── conf31383.sh ├── configure.ac ├── examples ├── Advanced │ ├── Adsorption_of_CO2_in_Flexible_IRMOF-1_Fixed_Volume │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_IRMOF-1_1.1.1_233.000000_100000.data │ │ ├── run │ │ └── simulation.input │ ├── Adsorption_of_CO2_in_Flexible_IRMOF-1_Osmotic │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_IRMOF-1_1.1.1_298.000000_100000.data │ │ ├── run │ │ └── simulation.input │ ├── ContinousFractionalMC │ │ ├── CO2-N2-mixture-DMOF │ │ │ ├── DMOF.cif │ │ │ ├── Output │ │ │ │ └── System_0 │ │ │ │ │ └── output_DMOF_1.1.1_300.000000_100000.data │ │ │ ├── force_field.def │ │ │ ├── force_field_mixing_rules.def │ │ │ ├── pseudo_atoms.def │ │ │ ├── run │ │ │ └── simulation.input │ │ ├── CO2inMFI │ │ │ ├── Output │ │ │ │ └── System_0 │ │ │ │ │ └── output_MFI_SI_2.2.2_353.000000_1e+07.data │ │ │ ├── run │ │ │ └── simulation.input │ │ └── GibbsCO2 │ │ │ ├── Output │ │ │ ├── System_0 │ │ │ │ └── output_Box_1.1.1_260.000000_0.data │ │ │ └── System_1 │ │ │ │ └── output_Box_1.1.1_260.000000_0.data │ │ │ ├── run │ │ │ └── simulation.input │ ├── HexaneIsomersInMIL-101 │ │ ├── run │ │ └── simulation.input │ ├── MD_Benzene_in_Flexible_IRMOF-10 │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_IRMOF-10_1.1.1_298.000000_0.data │ │ ├── run │ │ └── simulation.input │ ├── MD_MuPT │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_IRMOF-1_1.1.1_298.000000_3e+06.data │ │ ├── run │ │ └── simulation.input │ ├── MD_MuPTPR │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_IRMOF-1_1.1.1_298.000000_1.5e+06.data │ │ ├── run │ │ └── simulation.input │ ├── MD_MuVT │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_IRMOF-1_1.1.1_298.000000_3e+06.data │ │ ├── run │ │ └── simulation.input │ ├── Minimization │ │ ├── Alpha-Quartz │ │ │ ├── Output │ │ │ │ └── System_0 │ │ │ │ │ └── output_alpha-quartz_1.1.1_77.000000_0.000000.data │ │ │ ├── run │ │ │ └── simulation.input │ │ ├── CHA │ │ │ ├── Output │ │ │ │ └── System_0 │ │ │ │ │ ├── output_CHA_SI_1.1.1_77.000000_0.000000.data │ │ │ │ │ └── output_CHA_SI_1.1.1_77.000000_5000000000.000000.data │ │ │ ├── run │ │ │ └── simulation.input │ │ ├── CO2_in_rigid_IRMOF-1 │ │ │ ├── run │ │ │ └── simulation.input │ │ ├── Coesite │ │ │ ├── Output │ │ │ │ └── System_0 │ │ │ │ │ └── output_coesite_1.1.1_77.000000_0.000000.data │ │ │ ├── run │ │ │ └── simulation.input │ │ ├── IRMOF-1 │ │ │ └── Baker │ │ │ │ ├── Output │ │ │ │ └── System_0 │ │ │ │ │ └── output_IRMOF-1_1.1.1_298.000000_0.000000.data │ │ │ │ ├── run │ │ │ │ └── simulation.input │ │ ├── MIL-53 │ │ │ ├── MIL-53lp.cif │ │ │ ├── Output │ │ │ │ └── System_0 │ │ │ │ │ └── output_MIL-53lp_1.1.1_298.000000_0.data │ │ │ ├── Tip5p.def │ │ │ ├── force_field_mixing_rules.def │ │ │ ├── framework.def │ │ │ ├── pseudo_atoms.def │ │ │ ├── run │ │ │ └── simulation.input │ │ ├── OptimizeRotationOfMethaneInCHA │ │ │ ├── Output │ │ │ │ └── System_0 │ │ │ │ │ └── output_CHA_SI_1.1.1_300.000000_0.000000.data │ │ │ ├── force_field.def │ │ │ ├── force_field_mixing_rules.def │ │ │ ├── framework.def │ │ │ ├── methane.def │ │ │ ├── pseudo_atoms.def │ │ │ ├── run │ │ │ └── simulation.input │ │ └── RHO │ │ │ ├── CoreShell │ │ │ ├── NPT │ │ │ │ ├── Output │ │ │ │ │ └── System_0 │ │ │ │ │ │ └── output_RHO_1.1.1_300.000000_0.000000.data │ │ │ │ ├── force_field.def │ │ │ │ ├── force_field_mixing_rules.def │ │ │ │ ├── framework.def │ │ │ │ ├── pseudo_atoms.def │ │ │ │ ├── run │ │ │ │ └── simulation.input │ │ │ ├── NPTPR │ │ │ │ ├── Output │ │ │ │ │ └── System_0 │ │ │ │ │ │ └── output_RHO_1.1.1_300.000000_0.000000.data │ │ │ │ ├── force_field.def │ │ │ │ ├── force_field_mixing_rules.def │ │ │ │ ├── framework.def │ │ │ │ ├── pseudo_atoms.def │ │ │ │ ├── run │ │ │ │ └── simulation.input │ │ │ └── NVT │ │ │ │ ├── Output │ │ │ │ └── System_0 │ │ │ │ │ └── output_RHO_1.1.1_300.000000_0.000000.data │ │ │ │ ├── force_field.def │ │ │ │ ├── force_field_mixing_rules.def │ │ │ │ ├── framework.def │ │ │ │ ├── pseudo_atoms.def │ │ │ │ ├── run │ │ │ │ └── simulation.input │ │ │ └── Nicholas │ │ │ ├── NPT │ │ │ ├── Output │ │ │ │ └── System_0 │ │ │ │ │ └── output_RHO_1.1.1_300.000000_0.000000.data │ │ │ ├── run │ │ │ └── simulation.input │ │ │ ├── NPTPR │ │ │ ├── Output │ │ │ │ └── System_0 │ │ │ │ │ └── output_RHO_1.1.1_300.000000_0.000000.data │ │ │ ├── Restart │ │ │ │ └── System_0 │ │ │ │ │ ├── restart_RHO_1.1.1_300.000000_0.000000 │ │ │ │ │ └── restart_replicas_RHO_1.1.1_300.000000_0.000000 │ │ │ ├── run │ │ │ └── simulation.input │ │ │ └── NVT │ │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_RHO_1.1.1_300.000000_0.000000.data │ │ │ ├── run │ │ │ └── simulation.input │ ├── NPT_Flexible_IRMOF-1 │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_IRMOF-1_1.1.1_298.000000_101325.data │ │ ├── run │ │ └── simulation.input │ ├── ReactionMC │ │ ├── NumberOfMoleculesHistograms │ │ │ └── System_0 │ │ │ │ ├── Histogram_cis-2-butene_2_Density_101300.dat │ │ │ │ ├── Histogram_ethene_1_Density_101300.dat │ │ │ │ ├── Histogram_propene_0_Density_101300.dat │ │ │ │ └── Histogram_trans-2-butene_3_Density_101300.dat │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_Box_1.1.1_450.000000_101300.data │ │ ├── RestartInitial │ │ │ └── System_0 │ │ │ │ └── restart_Box_1.1.1_450.000000_101300 │ │ ├── cis-2-butene.def │ │ ├── ethene.def │ │ ├── force_field.def │ │ ├── force_field_mixing_rules.def │ │ ├── methane.def │ │ ├── propene.def │ │ ├── pseudo_atoms.def │ │ ├── run │ │ ├── simulation.input │ │ └── trans-2-butene.def │ ├── UmbrellaSampling │ │ ├── Profile.dat │ │ ├── run │ │ └── simulation.input │ └── dcTST-LTA_SI │ │ ├── Free_energy_Widom │ │ ├── run │ │ └── simulation.input │ │ ├── MD_Histogram │ │ ├── run │ │ └── simulation.input │ │ ├── Recrossing │ │ ├── run │ │ └── simulation.input │ │ ├── Sampling │ │ ├── run │ │ └── simulation.input │ │ ├── TST-estimation │ │ ├── Profile.dat │ │ ├── run │ │ └── simulation.input │ │ └── Umbrella │ │ ├── Profile.dat │ │ ├── run │ │ └── simulation.input ├── Auxiliary │ ├── ChargeEquilibration │ │ ├── IRMOF-1 │ │ │ ├── IRMOF-1.cif │ │ │ ├── Movies │ │ │ │ └── System_0 │ │ │ │ │ ├── Framework_0_final.cssr │ │ │ │ │ ├── Framework_0_final.gulp │ │ │ │ │ ├── Framework_0_final.mol │ │ │ │ │ ├── Framework_0_final.pdb │ │ │ │ │ ├── Framework_0_final.vasp │ │ │ │ │ ├── Framework_0_final_1_1_1.cif │ │ │ │ │ ├── Framework_0_final_1_1_1_P1.cif │ │ │ │ │ ├── Framework_0_final_1_1_1_VASP.cif │ │ │ │ │ ├── Framework_0_initial.cssr │ │ │ │ │ ├── Framework_0_initial.gulp │ │ │ │ │ ├── Framework_0_initial.mol │ │ │ │ │ ├── Framework_0_initial.pdb │ │ │ │ │ ├── Framework_0_initial.txyz │ │ │ │ │ ├── Framework_0_initial.vasp │ │ │ │ │ ├── Framework_0_initial_1_1_1.cif │ │ │ │ │ ├── Framework_0_initial_1_1_1_P1.cif │ │ │ │ │ ├── Framework_0_initial_1_1_1_VASP.cif │ │ │ │ │ ├── Framework_final.pdb │ │ │ │ │ └── Framework_initial.pdb │ │ │ ├── Output │ │ │ │ └── System_0 │ │ │ │ │ └── output_IRMOF-1_1.1.1_298.000000_0.data │ │ │ ├── run │ │ │ └── simulation.input │ │ └── IRMOF-3 │ │ │ ├── IRMOF-3.cif │ │ │ ├── Movies │ │ │ └── System_0 │ │ │ │ ├── Framework_0_final.cssr │ │ │ │ ├── Framework_0_final.gulp │ │ │ │ ├── Framework_0_final.mol │ │ │ │ ├── Framework_0_final.pdb │ │ │ │ ├── Framework_0_final.vasp │ │ │ │ ├── Framework_0_final_1_1_1_P1.cif │ │ │ │ ├── Framework_0_final_1_1_1_VASP.cif │ │ │ │ ├── Framework_0_initial.cssr │ │ │ │ ├── Framework_0_initial.gulp │ │ │ │ ├── Framework_0_initial.mol │ │ │ │ ├── Framework_0_initial.pdb │ │ │ │ ├── Framework_0_initial.txyz │ │ │ │ ├── Framework_0_initial.vasp │ │ │ │ ├── Framework_0_initial_1_1_1_P1.cif │ │ │ │ ├── Framework_0_initial_1_1_1_VASP.cif │ │ │ │ ├── Framework_final.pdb │ │ │ │ └── Framework_initial.pdb │ │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_IRMOF-3_1.1.1_298.000000_0.data │ │ │ ├── run │ │ │ └── simulation.input │ ├── HeliumVoidFraction │ │ ├── IRMOF-1 │ │ │ ├── Output │ │ │ │ └── System_0 │ │ │ │ │ └── output_IRMOF-1_1.1.1_298.000000_0.data │ │ │ ├── run │ │ │ └── simulation.input │ │ └── MOF-210 │ │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_MOF-210-primitive_1.1.1_298.000000_0.data │ │ │ ├── run │ │ │ └── simulation.input │ ├── IdealRosenbluthWeights-C5-C9-573K │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_Box_1.1.1_573.000000_0.data │ │ ├── run │ │ └── simulation.input │ ├── MakingGrids │ │ ├── run │ │ └── simulation.input │ ├── PSD │ │ ├── IRMOF-1 │ │ │ ├── Output │ │ │ │ └── System_0 │ │ │ │ │ └── output_IRMOF-1_1.1.1_300.000000_0.data │ │ │ ├── PoreSizeDistributionHistogram │ │ │ │ └── System_0 │ │ │ │ │ └── HistogramPoreSizeDistribution_IRMOF-1_1.1.1_300.000000_0.000000.dat │ │ │ ├── run │ │ │ └── simulation.input │ │ └── MOF-177 │ │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_MOF-177_1.1.1_300.000000_0.data │ │ │ ├── PoreSizeDistributionHistogram │ │ │ └── System_0 │ │ │ │ └── HistogramPoreSizeDistribution_MOF-177_1.1.1_300.000000_0.000000.dat │ │ │ ├── run │ │ │ └── simulation.input │ ├── PowderDiffraction │ │ └── TON │ │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_TON_1.1.1_298.000000_0.data │ │ │ ├── PowderDiffraction │ │ │ └── System_0 │ │ │ │ ├── PeakInformation_TON_1.1.1_298.000000_0.000000.dat │ │ │ │ └── Spectrum_TON_1.1.1_298.000000_0.000000.dat │ │ │ ├── run │ │ │ └── simulation.input │ ├── RandomAlSubstitution │ │ ├── DLPOLY │ │ │ ├── CONFIG │ │ │ ├── CONTROL │ │ │ └── FIELD │ │ ├── Movies │ │ │ └── System_0 │ │ │ │ ├── Framework_0_final.cssr │ │ │ │ ├── Framework_0_final.gulp │ │ │ │ ├── Framework_0_final.mol │ │ │ │ ├── Framework_0_final.pdb │ │ │ │ ├── Framework_0_final.vasp │ │ │ │ ├── Framework_0_final_1_1_1.cif │ │ │ │ ├── Framework_0_final_1_1_1_P1.cif │ │ │ │ ├── Framework_0_final_1_1_1_VASP.cif │ │ │ │ ├── Framework_0_initial.cssr │ │ │ │ ├── Framework_0_initial.gulp │ │ │ │ ├── Framework_0_initial.mol │ │ │ │ ├── Framework_0_initial.pdb │ │ │ │ ├── Framework_0_initial.txyz │ │ │ │ ├── Framework_0_initial.vasp │ │ │ │ ├── Framework_0_initial_1_1_1.cif │ │ │ │ ├── Framework_0_initial_1_1_1_P1.cif │ │ │ │ ├── Framework_0_initial_1_1_1_VASP.cif │ │ │ │ ├── Framework_final.pdb │ │ │ │ └── Framework_initial.pdb │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_NaX_1.1.1_300.000000_0.data │ │ ├── Restart │ │ │ └── System_0 │ │ │ │ └── restart_NaX_1.1.1_300.000000_0 │ │ ├── Tinker │ │ │ └── System_0 │ │ │ │ ├── RASPA.key │ │ │ │ ├── Snapshot_final.txyz │ │ │ │ └── Snapshot_initial.txyz │ │ ├── VTK │ │ │ └── System_0 │ │ │ │ ├── AdsorbateAtoms.vtk │ │ │ │ ├── CationsAtoms.vtk │ │ │ │ ├── Frame.vtk │ │ │ │ ├── FrameworkAtoms.vtk │ │ │ │ └── FrameworkBonds.vtk │ │ ├── run │ │ └── simulation.input │ ├── SurfaceArea │ │ ├── IRMOF-1 │ │ │ ├── Output │ │ │ │ └── System_0 │ │ │ │ │ └── output_IRMOF-1_1.1.1_298.000000_0.data │ │ │ ├── run │ │ │ └── simulation.input │ │ └── MOF-177 │ │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_MOF-177_1.1.1_298.000000_0.data │ │ │ ├── run │ │ │ └── simulation.input │ ├── Typing │ │ ├── NU-100SP.cssr │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_NU-100SP_1.1.1_298.000000_0.data │ │ ├── pseudo_atoms.def │ │ ├── run │ │ └── simulation.input │ └── UsingGrids │ │ ├── run │ │ └── simulation.input ├── Basic │ ├── Adsorption_of_Anisotropic_Propane_in_ITQ-12 │ │ ├── force_field.def │ │ ├── force_field_mixing_rules.def │ │ ├── pseudo_atoms.def │ │ ├── run │ │ └── simulation.input │ ├── Adsorption_of_CO2_in_CU-BTC │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_Cu-BTC_1.1.1_323.000000_100000.data │ │ ├── run │ │ └── simulation.input │ ├── Adsorption_of_Methane_in_MFI │ │ ├── EnergyHistograms │ │ │ └── System_0 │ │ │ │ ├── Histogram_Coulomb_Energy_10000.dat │ │ │ │ ├── Histogram_Coulomb_Energy_100000.dat │ │ │ │ ├── Histogram_Polarization_Energy_10000.dat │ │ │ │ ├── Histogram_Polarization_Energy_100000.dat │ │ │ │ ├── Histogram_Total_Energy_10000.dat │ │ │ │ ├── Histogram_Total_Energy_100000.dat │ │ │ │ ├── Histogram_VDW_Energy_10000.dat │ │ │ │ └── Histogram_VDW_Energy_100000.dat │ │ ├── NumberOfMoleculesHistograms │ │ │ └── System_0 │ │ │ │ ├── Histogram_methane_0_Density_10000.dat │ │ │ │ └── Histogram_methane_0_Density_100000.dat │ │ ├── Output │ │ │ └── System_0 │ │ │ │ ├── output_MFI_SI_2.2.2_300.000000_10000.data │ │ │ │ └── output_MFI_SI_2.2.2_300.000000_100000.data │ │ ├── run │ │ └── simulation.input │ ├── HenryCoefficient_of_C5-C9_in_MFI │ │ ├── run │ │ └── simulation.input │ ├── HenryCoefficient_of_Hexane_in_ERI_mono │ │ ├── run │ │ └── simulation.input │ ├── MC_BinaryMixture_in_Box │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_Box_1.1.1_300.000000_0.data │ │ ├── run │ │ └── simulation.input │ ├── MC_BinaryMixture_in_Two_Boxes │ │ ├── Output │ │ │ ├── System_0 │ │ │ │ └── output_Box_1.1.1_300.000000_0.data │ │ │ └── System_1 │ │ │ │ └── output_Box_1.1.1_500.000000_0.data │ │ ├── run │ │ └── simulation.input │ ├── MC_CO2_N2_in_Two_Independent_Boxes │ │ ├── Output │ │ │ ├── System_0 │ │ │ │ └── output_Box_1.1.1_300.000000_0.data │ │ │ └── System_1 │ │ │ │ └── output_Box_1.1.1_500.000000_0.data │ │ ├── run │ │ └── simulation.input │ ├── MC_Methane_in_Box │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_Box_1.1.1_300.000000_0.data │ │ ├── run │ │ └── simulation.input │ ├── MD_methane_in_Box_MSD │ │ ├── MSDOrderN │ │ │ └── System_0 │ │ │ │ ├── msd_onsager_methane_0_methane_0.dat │ │ │ │ ├── msd_onsager_total.dat │ │ │ │ ├── msd_self_methane_0.dat │ │ │ │ └── msd_self_total.dat │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_Box_1.1.1_300.000000_0.data │ │ ├── run │ │ └── simulation.input │ ├── Molecule_Properties_MC │ │ ├── MoleculeProperties │ │ │ └── System_0 │ │ │ │ ├── Histogram_2-methylbutane_0_BendAngle0.dat │ │ │ │ ├── Histogram_2-methylbutane_0_BendAngle1.dat │ │ │ │ ├── Histogram_2-methylbutane_0_BendAngle2.dat │ │ │ │ ├── Histogram_2-methylbutane_0_BendAngle3.dat │ │ │ │ ├── Histogram_2-methylbutane_0_BondLength0.dat │ │ │ │ ├── Histogram_2-methylbutane_0_BondLength1.dat │ │ │ │ ├── Histogram_2-methylbutane_0_BondLength2.dat │ │ │ │ ├── Histogram_2-methylbutane_0_BondLength3.dat │ │ │ │ ├── Histogram_2-methylbutane_0_TorsionAngle0.dat │ │ │ │ └── Histogram_2-methylbutane_0_TorsionAngle1.dat │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_Box_1.1.1_298.000000_0.data │ │ ├── run │ │ └── simulation.input │ ├── Molecule_Properties_MD │ │ ├── MoleculeProperties │ │ │ └── System_0 │ │ │ │ ├── Histogram_2-methylbutane_0_BendAngle0.dat │ │ │ │ ├── Histogram_2-methylbutane_0_BendAngle1.dat │ │ │ │ ├── Histogram_2-methylbutane_0_BendAngle2.dat │ │ │ │ ├── Histogram_2-methylbutane_0_BendAngle3.dat │ │ │ │ ├── Histogram_2-methylbutane_0_BondLength0.dat │ │ │ │ ├── Histogram_2-methylbutane_0_BondLength1.dat │ │ │ │ ├── Histogram_2-methylbutane_0_BondLength2.dat │ │ │ │ ├── Histogram_2-methylbutane_0_BondLength3.dat │ │ │ │ ├── Histogram_2-methylbutane_0_TorsionAngle0.dat │ │ │ │ └── Histogram_2-methylbutane_0_TorsionAngle1.dat │ │ ├── run │ │ └── simulation.input │ ├── RDF_methane_ethane │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_Box_1.1.1_300.000000_0.data │ │ ├── RadialDistributionFunctions │ │ │ └── System_0 │ │ │ │ ├── RDF_CH3_sp3_CH3_sp3.dat │ │ │ │ ├── RDF_CH4_sp3_CH3_sp3.dat │ │ │ │ └── RDF_CH4_sp3_CH4_sp3.dat │ │ ├── run │ │ └── simulation.input │ ├── RDF_of_Water_in_Box_MC │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_Box_1.1.1_298.000000_0.data │ │ ├── RadialDistributionFunctions │ │ │ └── System_0 │ │ │ │ ├── RDF_Hw_Hw.dat │ │ │ │ ├── RDF_Ow_Hw.dat │ │ │ │ └── RDF_Ow_Ow.dat │ │ ├── Tip5p.def │ │ ├── force_field_mixing_rules.def │ │ ├── pseudo_atoms.def │ │ ├── run │ │ └── simulation.input │ └── RDF_of_Water_in_Box_MD │ │ ├── Output │ │ └── System_0 │ │ │ └── output_Box_1.1.1_298.000000_0.data │ │ ├── RadialDistributionFunctions │ │ └── System_0 │ │ │ ├── RDF_Hw_Hw.dat │ │ │ ├── RDF_Ow_Hw.dat │ │ │ └── RDF_Ow_Ow.dat │ │ ├── RestartInitial │ │ └── System_0 │ │ │ └── restart_Box_1.1.1_298.000000_0 │ │ ├── Tip5p.def │ │ ├── force_field_mixing_rules.def │ │ ├── pseudo_atoms.def │ │ ├── run │ │ └── simulation.input ├── BookChapter │ ├── 1-SurfaceArea │ │ ├── CO2.def │ │ ├── ITQ-29.block │ │ ├── N2.def │ │ ├── force_field_mixing_rules.def │ │ ├── helium.def │ │ ├── methane.def │ │ ├── pseudo_atoms.def │ │ ├── run │ │ └── simulation.input │ ├── 2-VoidFraction │ │ ├── CO2.def │ │ ├── ITQ-29.block │ │ ├── N2.def │ │ ├── force_field_mixing_rules.def │ │ ├── helium.def │ │ ├── methane.def │ │ ├── pseudo_atoms.def │ │ ├── run │ │ └── simulation.input │ ├── 3-PoreSizeDistribution │ │ ├── CO2.def │ │ ├── ITQ-29.block │ │ ├── N2.def │ │ ├── force_field_mixing_rules.def │ │ ├── helium.def │ │ ├── methane.def │ │ ├── pseudo_atoms.def │ │ ├── run │ │ └── simulation.input │ ├── 4-Minimization │ │ ├── CO2.def │ │ ├── ITQ-29.block │ │ ├── N2.def │ │ ├── force_field_mixing_rules.def │ │ ├── helium.def │ │ ├── methane.def │ │ ├── pseudo_atoms.def │ │ ├── run │ │ └── simulation.input │ ├── 5-GibbsAdsorption │ │ ├── CO2.def │ │ ├── ITQ-29.block │ │ ├── N2.def │ │ ├── force_field_mixing_rules.def │ │ ├── helium.def │ │ ├── methane.def │ │ ├── pseudo_atoms.def │ │ ├── run │ │ └── simulation.input │ ├── 6-GrandCanonicalAdsorption │ │ ├── CO2 │ │ │ ├── CO2.def │ │ │ ├── ITQ-29.block │ │ │ ├── N2.def │ │ │ ├── force_field_mixing_rules.def │ │ │ ├── helium.def │ │ │ ├── methane.def │ │ │ ├── pseudo_atoms.def │ │ │ ├── run │ │ │ └── simulation.input │ │ ├── Methane │ │ │ ├── CO2.def │ │ │ ├── ITQ-29.block │ │ │ ├── N2.def │ │ │ ├── force_field_mixing_rules.def │ │ │ ├── helium.def │ │ │ ├── methane.def │ │ │ ├── pseudo_atoms.def │ │ │ ├── run │ │ │ └── simulation.input │ │ └── pseudo_atoms.def │ ├── 7-MixtureAdsorption │ │ ├── CO2.def │ │ ├── ITQ-29.block │ │ ├── N2.def │ │ ├── force_field_mixing_rules.def │ │ ├── helium.def │ │ ├── methane.def │ │ ├── pseudo_atoms.def │ │ ├── run │ │ └── simulation.input │ ├── 8-DiffusionAndDynamicalProperties │ │ ├── CO2.def │ │ ├── ITQ-29.block │ │ ├── N2.def │ │ ├── force_field_mixing_rules.def │ │ ├── helium.def │ │ ├── methane.def │ │ ├── pseudo_atoms.def │ │ ├── run │ │ └── simulation.input │ └── 9-FreeEnergyProfiles │ │ ├── CO2.def │ │ ├── ITQ-29.block │ │ ├── N2.def │ │ ├── force_field_mixing_rules.def │ │ ├── helium.def │ │ ├── methane.def │ │ ├── pseudo_atoms.def │ │ ├── run │ │ └── simulation.input ├── Non-Basic │ ├── AdsorptionInGibbsEnsemble │ │ ├── Output │ │ │ ├── System_0 │ │ │ │ └── output_MFI_SI_2.2.2_300.000000_10000.data │ │ │ └── System_1 │ │ │ │ └── output_Box_1.1.1_300.000000_10000.data │ │ ├── run │ │ └── simulation.input │ ├── Adsorption_of_Binary_mixture_CO2_CH4_in_IRMOF-1 │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_IRMOF-1_1.1.1_300.000000_1e+06.data │ │ ├── run │ │ └── simulation.input │ ├── Gibbs_CO2 │ │ ├── Output │ │ │ ├── System_0 │ │ │ │ └── output_Box_1.1.1_240.000000_0.data │ │ │ └── System_1 │ │ │ │ └── output_Box_1.1.1_240.000000_0.data │ │ ├── run │ │ └── simulation.input │ ├── MC_Adsorption_of_CO2_in_LTA4A_Sodium │ │ ├── run │ │ └── simulation.input │ ├── MC_NPT_CO2 │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_Box_1.1.1_250.000000_1e+06.data │ │ ├── run │ │ └── simulation.input │ ├── MC_NPT_Methane │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_Box_1.1.1_150.000000_1e+08.data │ │ ├── run │ │ └── simulation.input │ ├── MC_NPT_Propane │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_Box_1.1.1_250.000000_1e+06.data │ │ ├── run │ │ └── simulation.input │ ├── MD_Benzene_in_IRMOF-1 │ │ ├── run │ │ └── simulation.input │ ├── MD_Diffusion_of_CO2_in_LTA5A_Sodium_Calcium │ │ ├── MSDOrderN │ │ │ └── System_0 │ │ │ │ ├── msd_onsager_CO2[1]_CO2[1].dat │ │ │ │ ├── msd_onsager_CO2[1]_sodium[0].dat │ │ │ │ ├── msd_onsager_CO2_1_CO2_1.dat │ │ │ │ ├── msd_onsager_CO2_1_sodium_0.dat │ │ │ │ ├── msd_onsager_sodium[0]_CO2[1].dat │ │ │ │ ├── msd_onsager_sodium[0]_sodium[0].dat │ │ │ │ ├── msd_onsager_sodium_0_CO2_1.dat │ │ │ │ ├── msd_onsager_sodium_0_sodium_0.dat │ │ │ │ ├── msd_onsager_total.dat │ │ │ │ ├── msd_self_CO2[1].dat │ │ │ │ ├── msd_self_CO2_1.dat │ │ │ │ ├── msd_self_sodium[0].dat │ │ │ │ ├── msd_self_sodium_0.dat │ │ │ │ └── msd_self_total.dat │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_LTA4A_1.1.1_600.000000_0.data │ │ ├── run │ │ └── simulation.input │ ├── MD_NPT_Methane │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_Box_1.1.1_250.000000_1e+06.data │ │ ├── run │ │ └── simulation.input │ ├── MD_NPT_water │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_Box_1.1.1_300.000000_100000.data │ │ ├── RestartInitial │ │ │ └── System_0 │ │ │ │ └── restart_Box_1.1.1_300.000000_100000 │ │ ├── Tip5p.def │ │ ├── force_field_mixing_rules.def │ │ ├── pseudo_atoms.def │ │ ├── run │ │ └── simulation.input │ ├── MinimizationIRMOF-1-NVT │ │ ├── Movies │ │ │ └── System_0 │ │ │ │ ├── Framework_0_final.cssr │ │ │ │ ├── Framework_0_final.gulp │ │ │ │ ├── Framework_0_final.mol │ │ │ │ ├── Framework_0_final.pdb │ │ │ │ ├── Framework_0_final.vasp │ │ │ │ ├── Framework_0_final_1_1_1.cif │ │ │ │ ├── Framework_0_final_1_1_1_P1.cif │ │ │ │ ├── Framework_0_final_1_1_1_VASP.cif │ │ │ │ ├── Framework_0_initial.cssr │ │ │ │ ├── Framework_0_initial.gulp │ │ │ │ ├── Framework_0_initial.mol │ │ │ │ ├── Framework_0_initial.pdb │ │ │ │ ├── Framework_0_initial.txyz │ │ │ │ ├── Framework_0_initial.vasp │ │ │ │ ├── Framework_0_initial_1_1_1.cif │ │ │ │ ├── Framework_0_initial_1_1_1_P1.cif │ │ │ │ ├── Framework_0_initial_1_1_1_VASP.cif │ │ │ │ ├── Framework_final.pdb │ │ │ │ ├── Framework_initial.pdb │ │ │ │ └── Run_0 │ │ │ │ ├── Movie_IRMOF-1_1.1.1_298.000000_0.000000_allcomponents.pdb │ │ │ │ └── Movie_IRMOF-1_1.1.1_298.000000_0.000000_frameworks.pdb │ │ ├── Output │ │ │ └── System_0 │ │ │ │ └── output_IRMOF-1_1.1.1_298.000000_0.data │ │ ├── run │ │ └── simulation.input │ └── MinimizationOfOctane │ │ ├── Output │ │ └── System_0 │ │ │ └── output_Box_1.1.1_298.000000_0.data │ │ ├── run │ │ └── simulation.input ├── State-of-the-Art │ ├── ContinousFractionalMC │ │ ├── force_field_mixing_rules.def │ │ ├── molecule.def │ │ ├── pseudo_atoms.def │ │ ├── run │ │ └── simulation.input │ └── NPT │ │ ├── run │ │ └── simulation.input ├── Tutorial │ ├── AdsorptionN2InMIL-47 │ │ ├── 1-Helium-void-fraction │ │ │ ├── MIL-47.cif │ │ │ ├── N2.def │ │ │ ├── pseudo_atoms.def │ │ │ ├── run │ │ │ └── simulation.input │ │ ├── 3-Surface-area │ │ │ ├── MIL-47.cif │ │ │ ├── N2.def │ │ │ ├── VTK │ │ │ │ └── System_0 │ │ │ │ │ ├── AdsorbateAtoms.vtk │ │ │ │ │ ├── CationsAtoms.vtk │ │ │ │ │ ├── Frame.vtk │ │ │ │ │ ├── FrameworkAtoms.vtk │ │ │ │ │ └── FrameworkBonds.vtk │ │ │ ├── pseudo_atoms.def │ │ │ ├── run │ │ │ └── simulation.input │ │ ├── 4-Pore-size-distribution │ │ │ ├── MIL-47.cif │ │ │ ├── N2.def │ │ │ ├── pseudo_atoms.def │ │ │ ├── run │ │ │ └── simulation.input │ │ ├── 5-ChargeEquilibration │ │ │ ├── MIL-47.cif │ │ │ ├── N2.def │ │ │ ├── Restart │ │ │ │ └── System_0 │ │ │ │ │ └── restart_MIL-47_1.1.1_323.000000_100000 │ │ │ ├── pseudo_atoms.def │ │ │ ├── run │ │ │ └── simulation.input │ │ ├── 6-Adsorption │ │ │ ├── MIL-47.cif │ │ │ ├── N2.def │ │ │ ├── run │ │ │ └── simulation.input │ │ ├── 7-Henry coefficient │ │ │ ├── MIL-47.cif │ │ │ ├── N2.def │ │ │ ├── run │ │ │ └── simulation.input │ │ └── 8-Heat of adsorption │ │ │ ├── MIL-47.cif │ │ │ ├── N2.def │ │ │ ├── run │ │ │ └── simulation.input │ ├── FluidCO2 │ │ ├── MC_NPT │ │ │ ├── run │ │ │ └── simulation.input │ │ └── MD_CO2_RDF_MSD │ │ │ ├── run │ │ │ └── simulation.input │ └── ReactionEnsembleAmmonia │ │ ├── H2.def │ │ ├── N2.def │ │ ├── NH3.def │ │ ├── force_field.def │ │ ├── force_field_mixing_rules.def │ │ ├── pseudo_atoms.def │ │ ├── run │ │ └── simulation.input └── Visualization │ ├── FullCell │ ├── BallStick │ │ └── MFI │ │ │ ├── RASPA │ │ │ ├── run │ │ │ └── simulation.input │ │ │ └── VTK │ │ │ ├── FrameworkAtoms.vtk │ │ │ ├── FrameworkBonds.vtk │ │ │ ├── XY │ │ │ ├── CMakeLists.txt │ │ │ ├── input │ │ │ └── main.cxx │ │ │ ├── XZ │ │ │ ├── CMakeLists.txt │ │ │ ├── input │ │ │ └── main.cxx │ │ │ └── YZ │ │ │ ├── CMakeLists.txt │ │ │ ├── input │ │ │ └── main.cxx │ ├── BlockingPockets │ │ └── VTK │ │ │ ├── AdsorbateAtoms.vtk │ │ │ ├── FrameworkAtoms.vtk │ │ │ ├── FrameworkBonds.vtk │ │ │ ├── FrameworkSurface.vtk │ │ │ └── XY │ │ │ ├── CMakeLists.txt │ │ │ ├── input │ │ │ └── main.cxx │ ├── Density │ │ └── MFI │ │ │ ├── 23-dimethylbutane │ │ │ ├── RASPA │ │ │ │ ├── RestartInitial │ │ │ │ │ └── System_0 │ │ │ │ │ │ └── restart_MFI_SI_2.2.4_433.000000_100000 │ │ │ │ ├── run │ │ │ │ └── simulation.input │ │ │ └── VTK │ │ │ │ ├── DensityProfile_23-dimethylbutane.vtk │ │ │ │ ├── FrameworkAtoms.vtk │ │ │ │ ├── FrameworkSurface.vtk │ │ │ │ ├── XY │ │ │ │ ├── CMakeLists.txt │ │ │ │ ├── input │ │ │ │ └── main.cxx │ │ │ │ ├── XZ │ │ │ │ ├── CMakeLists.txt │ │ │ │ ├── input │ │ │ │ └── main.cxx │ │ │ │ └── YZ │ │ │ │ ├── CMakeLists.txt │ │ │ │ ├── input │ │ │ │ └── main.cxx │ │ │ └── hexane │ │ │ ├── RASPA │ │ │ ├── RestartInitial │ │ │ │ └── System_0 │ │ │ │ │ └── restart_MFI_SI_2.2.4_433.000000_100000 │ │ │ ├── run │ │ │ └── simulation.input │ │ │ └── VTK │ │ │ ├── DensityProfile_hexane.vtk │ │ │ ├── FrameworkAtoms.vtk │ │ │ ├── FrameworkSurface.vtk │ │ │ ├── XY │ │ │ ├── CMakeLists.txt │ │ │ ├── input │ │ │ └── main.cxx │ │ │ ├── XZ │ │ │ ├── CMakeLists.txt │ │ │ ├── input │ │ │ └── main.cxx │ │ │ └── YZ │ │ │ ├── CMakeLists.txt │ │ │ ├── input │ │ │ └── main.cxx │ ├── Highlight │ │ └── MgMOF-74 │ │ │ ├── AdsorbateAtoms.vtk │ │ │ ├── CationsAtoms.vtk │ │ │ ├── FrameworkAtoms.vtk │ │ │ ├── FrameworkBonds.vtk │ │ │ ├── FrameworkSurface.vtk │ │ │ ├── Step1a │ │ │ ├── CMakeLists.txt │ │ │ ├── input │ │ │ └── main.cxx │ │ │ ├── Step1b │ │ │ ├── CMakeLists.txt │ │ │ ├── input │ │ │ └── main.cxx │ │ │ ├── Step2a │ │ │ ├── CMakeLists.txt │ │ │ ├── input │ │ │ └── main.cxx │ │ │ ├── Step2b │ │ │ ├── CMakeLists.txt │ │ │ ├── input │ │ │ └── main.cxx │ │ │ ├── Step3 │ │ │ ├── CMakeLists.txt │ │ │ ├── input │ │ │ └── main.cxx │ │ │ ├── Step4 │ │ │ ├── CMakeLists.txt │ │ │ ├── input │ │ │ └── main.cxx │ │ │ ├── Step5a │ │ │ ├── CMakeLists.txt │ │ │ ├── input │ │ │ └── main.cxx │ │ │ └── Step5b │ │ │ ├── CMakeLists.txt │ │ │ ├── input │ │ │ └── main.cxx │ ├── Snapshot │ │ └── MFI │ │ │ ├── RASPA │ │ │ ├── RestartInitial │ │ │ │ └── System_0 │ │ │ │ │ └── restart_MFI_SI_2.2.4_433.000000_100000 │ │ │ ├── run │ │ │ └── simulation.input │ │ │ └── VTK │ │ │ ├── AdsorbateAtoms.vtk │ │ │ ├── FrameworkAtoms.vtk │ │ │ ├── FrameworkSurface.vtk │ │ │ ├── XY │ │ │ ├── CMakeLists.txt │ │ │ ├── input │ │ │ └── main.cxx │ │ │ ├── XZ │ │ │ ├── CMakeLists.txt │ │ │ ├── input │ │ │ └── main.cxx │ │ │ └── YZ │ │ │ ├── CMakeLists.txt │ │ │ ├── input │ │ │ └── main.cxx │ └── Surface │ │ └── MFI │ │ ├── RASPA │ │ ├── run │ │ └── simulation.input │ │ └── VTK │ │ ├── AdsorbateAtoms.vtk │ │ ├── FrameworkAtoms.vtk │ │ ├── FrameworkBonds.vtk │ │ ├── FrameworkSurface.vtk │ │ ├── XY │ │ ├── CMakeLists.txt │ │ ├── input │ │ └── main.cxx │ │ ├── XZ │ │ ├── CMakeLists.txt │ │ ├── input │ │ └── main.cxx │ │ └── YZ │ │ ├── CMakeLists.txt │ │ ├── input │ │ └── main.cxx │ └── UnitCell │ ├── BallStick │ └── ERI │ │ ├── RASPA │ │ ├── run │ │ └── simulation.input │ │ └── VTK │ │ ├── CMakeLists.txt │ │ ├── FrameworkAtoms.vtk │ │ ├── FrameworkBonds.vtk │ │ ├── input │ │ └── main.cxx │ ├── Density │ └── ERI │ │ ├── RASPA │ │ ├── run │ │ └── simulation.input │ │ └── VTK │ │ ├── AdsorbateAtoms.vtk │ │ ├── CMakeLists.txt │ │ ├── CationsAtoms.vtk │ │ ├── Density.vtk │ │ ├── Frame.vtk │ │ ├── FrameworkAtoms.vtk │ │ ├── FrameworkBonds.vtk │ │ ├── FrameworkSurface.vtk │ │ ├── input │ │ └── main.cxx │ └── Surface │ └── ERI │ ├── RASPA │ ├── run │ └── simulation.input │ └── VTK │ ├── CMakeLists.txt │ ├── FrameworkAtoms.vtk │ ├── FrameworkBonds.vtk │ ├── FrameworkSurface.vtk │ ├── input │ └── main.cxx ├── forcefield ├── AmirjalayerSchmid │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── CastilloVlugtCalero2009 │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── CoreShellCatlow │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── CoreShellSastreGale2005 │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── CoreShellSchroderSauer │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── CrystalGenerator │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── Dubbeldam2007FlexibleIRMOF-1 │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── Dubbeldam2007FlexibleIRMOF-10 │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── Dubbeldam2007FlexibleIRMOF-16 │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── Dubbeldam2012MIL-100 │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── Dubbeldam2012MIL-101 │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── Dzubak2012-IRMOF-1 │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── Dzubak2012-MgMOF-74-extended │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── Dzubak2012-MgMOF-74 │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── Dzubak2012-ZnMOF-74 │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── GarciaPerez2006 │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── GenericMOFs │ ├── Makefile.am │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── GenericZeolites │ ├── Makefile.am │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── Makefile.am ├── MgMOF-74-Yazaydin │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── Nicholas │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── Pascual2004 │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── RigidIonKramer1991 │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def └── TraPPE │ ├── Makefile.am │ ├── force_field.def │ ├── force_field_mixing_rules.def │ └── pseudo_atoms.def ├── framework ├── AmirjalayerSchmid │ ├── Makefile.am │ └── framework.def ├── CoreShellCatlow │ ├── Makefile.am │ └── framework.def ├── CoreShellSastreGale2005 │ ├── Makefile.am │ └── framework.def ├── CoreShellSchroderSauer │ ├── Makefile.am │ └── framework.def ├── Demontis │ ├── Makefile.am │ └── framework.def ├── DemontisModified │ ├── Makefile.am │ └── framework.def ├── Dubbeldam2007FlexibleIRMOF-1 │ ├── Makefile.am │ └── framework.def ├── Dubbeldam2007FlexibleIRMOF-10 │ ├── Makefile.am │ └── framework.def ├── Dubbeldam2007FlexibleIRMOF-16 │ ├── Makefile.am │ └── framework.def ├── Makefile.am ├── Nicholas │ ├── Makefile.am │ └── framework.def └── NicholasModified │ ├── Makefile.am │ └── framework.def ├── ltconfig ├── molecules ├── CastilloVlugtCalero2009 │ ├── Makefile.am │ ├── benzene.def │ ├── m-xylene.def │ ├── o-xylene.def │ ├── p-xylene.def │ └── toluene.def ├── EPM2 │ ├── CO2.def │ └── Makefile.am ├── Generic │ ├── CO2.def │ ├── Makefile.am │ ├── N2.def │ ├── argon.def │ ├── helium.def │ └── methane.def ├── Makefile.am ├── TraPPE-EH │ ├── Makefile.am │ └── methane.def ├── TraPPE-UA │ ├── 2-methylbutane.def │ ├── 2-methylpentane.def │ ├── CO2.def │ ├── Makefile.am │ ├── butane.def │ ├── dimethylpropane.def │ ├── ethane.def │ ├── heptane.def │ ├── isobutane.def │ ├── methane.def │ ├── pentane.def │ └── propane.def └── TraPPE │ ├── 1-butene.def │ ├── 2-cis-butene.def │ ├── 2-ethyl-2-hexenal-cis.def │ ├── 2-ethyl-2-hexenal-trans.def │ ├── 2-methylbutane.def │ ├── 2-methylheptane.def │ ├── 2-methylhexane.def │ ├── 2-methylpentane.def │ ├── 2-trans-butene.def │ ├── 22-dimethylbutane.def │ ├── 22-dimethylhexane.def │ ├── 22-dimethylpentane.def │ ├── 223-trimethylbutane.def │ ├── 224-trimethylpentane.def │ ├── 22dmC8.def │ ├── 23-dimethylbutane.def │ ├── 23-dimethylhexane.def │ ├── 23-dimethylpentane.def │ ├── 24-dimethylhexane.def │ ├── 24-dimethylpentane.def │ ├── 24dmC8.def │ ├── 25-dimethylhexane.def │ ├── 27dmC8.def │ ├── 2mC9.def │ ├── 3-methylheptane.def │ ├── 3-methylhexane.def │ ├── 3-methylpentane.def │ ├── 33-dimethylhexane.def │ ├── 33-dimethylpentane.def │ ├── 3mC9.def │ ├── 4-methylheptane.def │ ├── 44methylethyloctane_L.def │ ├── 44methylethyloctane_R.def │ ├── 4mC9.def │ ├── AsH3.def │ ├── BDC.def │ ├── C1.def │ ├── C10.def │ ├── C11.def │ ├── C12.def │ ├── C13.def │ ├── C14.def │ ├── C15.def │ ├── C16.def │ ├── C17.def │ ├── C18.def │ ├── C19.def │ ├── C2.def │ ├── C20.def │ ├── C21.def │ ├── C22.def │ ├── C23.def │ ├── C24.def │ ├── C25.def │ ├── C26.def │ ├── C27.def │ ├── C28.def │ ├── C2H2.def │ ├── C3.def │ ├── C4.def │ ├── C5.def │ ├── C6.def │ ├── C7.def │ ├── C8.def │ ├── C9.def │ ├── CO.def │ ├── CO2.def │ ├── Cl.def │ ├── H2.def │ ├── H2S.def │ ├── IonN.def │ ├── IonP.def │ ├── LJ1.def │ ├── LJ2.def │ ├── Makefile.am │ ├── N2.def │ ├── Na.def │ ├── NaCl.def │ ├── O2.def │ ├── PH3.def │ ├── argon.def │ ├── benzene.def │ ├── butane.def │ ├── calcium.def │ ├── chloride.def │ ├── chromene_R_flexible.def │ ├── decane.def │ ├── dimethylpropane.def │ ├── dodecane.def │ ├── ethane.def │ ├── ethanol.def │ ├── ethene.def │ ├── formaldehyde.def │ ├── helium.def │ ├── heptane.def │ ├── hexadecane.def │ ├── hexane.def │ ├── hydrogen.def │ ├── isobutane.def │ ├── isooctane.def │ ├── kalium.def │ ├── krypton.def │ ├── methane.def │ ├── methanol.def │ ├── neopentane.def │ ├── nonane.def │ ├── none.def │ ├── octane.def │ ├── pentane.def │ ├── propane.def │ ├── propene.def │ ├── sodium.def │ ├── undecane.def │ ├── water.def │ └── xenon.def ├── python ├── __init__.py ├── output_parser.py └── raspa2.py ├── run └── Makefile.am ├── scripts ├── CompileScript │ ├── make-gcc-local │ ├── make-gcc-local-debug │ ├── make-gcc-local-debug-full │ ├── make-icc-local │ └── make-icc-local-debug ├── FitToVLE │ └── script_fit_Gibbs.pl ├── Gibbs │ ├── script_Gibbs.pl │ └── script_Gibbs_get_results.pl ├── GibbsAdsorption │ ├── script_Gibbs_adsorption.pl │ └── script_adsorption_get_results.pl ├── GibbsFitting │ ├── script_fit_Gibbs.pl │ └── script_fit_Gibbs_get_results.pl ├── IdealGasRosenbluth │ └── script_idealgas_rosenbluth.pl ├── IdealGasSingleMolecule │ └── script_idealgas_single_molecule.pl ├── MixtureAdsorption │ ├── script_adsorption_mixture.pl │ └── script_adsorption_mixture_get_results.pl ├── MixtureMD │ └── script_md_mixture.pl ├── SingleComponentAdsorption │ ├── script_adsorption.pl │ └── script_adsorption_get_results.pl └── SingleComponentMD │ └── script_md.pl ├── setup.py ├── src ├── LICENSE ├── Makefile.am ├── cbmc.c ├── cbmc.h ├── charge_equilibration.c ├── charge_equilibration.h ├── complex.c ├── complex.h ├── constants.c ├── constants.h ├── cubic_spline_1d.c ├── cubic_spline_1d.h ├── equations_of_state.c ├── equations_of_state.h ├── ewald.c ├── ewald.h ├── framework.c ├── framework.h ├── framework_born.c ├── framework_born.h ├── framework_energy.c ├── framework_energy.h ├── framework_force.c ├── framework_force.h ├── framework_hessian.c ├── framework_hessian.h ├── grids.c ├── grids.h ├── input.c ├── input.h ├── integrate.c ├── integrate.h ├── integration.c ├── integration.h ├── inter_born.c ├── inter_born.h ├── inter_energy.c ├── inter_energy.h ├── inter_force.c ├── inter_force.h ├── inter_hessian.c ├── inter_hessian.h ├── internal_born.c ├── internal_born.h ├── internal_energy.c ├── internal_energy.h ├── internal_force.c ├── internal_force.h ├── internal_hessian.c ├── internal_hessian.h ├── linear_equations.c ├── linear_equations.h ├── main.c ├── matrix.c ├── matrix.h ├── mc_moves.c ├── mc_moves.h ├── minimization.c ├── minimization.h ├── minimization_simulation.c ├── minimization_simulation.h ├── molecular_dynamics.c ├── molecular_dynamics.h ├── molecule.c ├── molecule.h ├── molecule_properties.c ├── molecule_properties.h ├── monte_carlo.c ├── monte_carlo.h ├── movies.c ├── movies.h ├── numerical.c ├── numerical.h ├── output.c ├── output.h ├── potentials.c ├── potentials.h ├── recrossing.c ├── recrossing.h ├── rigid.c ├── rigid.h ├── run.c ├── run.h ├── sample.c ├── sample.h ├── scattering_factors.c ├── scattering_factors.h ├── simulation.c ├── simulation.h ├── spacegroup.c ├── spacegroup.h ├── spectra.c ├── spectra.h ├── statistics.c ├── statistics.h ├── status.c ├── status.h ├── thermo_baro_stats.c ├── thermo_baro_stats.h ├── utils.c ├── utils.h ├── vector.c ├── vector.h ├── warnings.c └── warnings.h ├── structures ├── Makefile.am ├── ceramics │ ├── Makefile.am │ └── cif │ │ ├── Makefile.am │ │ ├── SWNT-1-14.cif │ │ ├── SWNT-1-23.cif │ │ ├── SWNT-10-11.cif │ │ ├── SWNT-10-13.cif │ │ ├── SWNT-11-18.cif │ │ ├── SWNT-3-11.cif │ │ ├── SWNT-3-20.cif │ │ ├── SWNT-3-9.cif │ │ ├── SWNT-4-14.cif │ │ ├── graphite-sheet-10.25A.cif │ │ ├── graphite-sheet-10.65A.cif │ │ ├── graphite-sheet-11.0A.cif │ │ ├── graphite-sheet-11.36A.cif │ │ ├── graphite-sheet-12.0A.cif │ │ ├── graphite-sheet-12.78A.cif │ │ ├── graphite-sheet-13.25A.cif │ │ ├── graphite-sheet-13.75A.cif │ │ ├── graphite-sheet-14.2A.cif │ │ ├── graphite-sheet-15.0A.cif │ │ ├── graphite-sheet-15.62A.cif │ │ ├── graphite-sheet-17.04A.cif │ │ ├── graphite-sheet-18.46A.cif │ │ ├── graphite-sheet-19.88A.cif │ │ ├── graphite-sheet-8.52A.cif │ │ ├── graphite-sheet-9.0A.cif │ │ ├── graphite-sheet-9.5A.cif │ │ ├── graphite-sheet-9.94A.cif │ │ ├── graphite-square-channel-11.36A.cif │ │ ├── graphite-square-channel-12.78A.cif │ │ ├── graphite-square-channel-14.2A.cif │ │ ├── graphite-square-channel-15.62A.cif │ │ ├── graphite-square-channel-17.04A.cif │ │ ├── graphite-square-channel-18.46A.cif │ │ ├── graphite-square-channel-19.88A.cif │ │ ├── graphite-square-channel-8.52A.cif │ │ ├── graphite-square-channel-9.94A.cif │ │ ├── graphite.cif │ │ └── graphite_ortho.cif ├── minerals │ ├── Makefile.am │ └── cif │ │ ├── Makefile.am │ │ ├── alpha-quartz.cif │ │ ├── coesite.cif │ │ └── quartz.cif ├── mofs │ ├── Makefile.am │ ├── block │ │ └── Makefile.am │ ├── cif │ │ ├── CAN-12.cif │ │ ├── COF-1.cif │ │ ├── COF-102.cif │ │ ├── COF-103.cif │ │ ├── COF-105.cif │ │ ├── COF-108.cif │ │ ├── COF-202.cif │ │ ├── COF-300.cif │ │ ├── COF-5.cif │ │ ├── Cd3BTB2.cif │ │ ├── Co(2,6-NDP).cif │ │ ├── Co-DOBDC.cif │ │ ├── CoBDP-Dubbeldam.cif │ │ ├── CoBDP.cif │ │ ├── Cu-BTC.cif │ │ ├── IRMOF-1-Ar.cif │ │ ├── IRMOF-1.cif │ │ ├── IRMOF-10.cif │ │ ├── IRMOF-11.cif │ │ ├── IRMOF-12.cif │ │ ├── IRMOF-13.cif │ │ ├── IRMOF-14.cif │ │ ├── IRMOF-15.cif │ │ ├── IRMOF-16.cif │ │ ├── IRMOF-2.cif │ │ ├── IRMOF-3.cif │ │ ├── IRMOF-4.cif │ │ ├── IRMOF-5.cif │ │ ├── IRMOF-6.cif │ │ ├── IRMOF-7.cif │ │ ├── IRMOF-8.cif │ │ ├── IRMOF-9.cif │ │ ├── MAF-X8.cif │ │ ├── MIL-100-primitive.cif │ │ ├── MIL-100.cif │ │ ├── MIL-101-primitive.cif │ │ ├── MIL-101.cif │ │ ├── MIL-140A-DFT.cif │ │ ├── MIL-140B-DFT.cif │ │ ├── MIL-140C-DFT.cif │ │ ├── MIL-140D-DFT.cif │ │ ├── MIL-47.cif │ │ ├── MIL-53(Cr)ht.cif │ │ ├── MIL-53(Cr)lt.cif │ │ ├── MIL-88A-dry.cif │ │ ├── MIL-88A-open.cif │ │ ├── MIL-88B-dry.cif │ │ ├── MIL-88B-open.cif │ │ ├── MIL-88C-dry.cif │ │ ├── MIL-88C-open.cif │ │ ├── MIL-88D-dry.cif │ │ ├── MIL-88D-open.cif │ │ ├── MOF-1-Dybtsev-dmol.cif │ │ ├── MOF-177.cif │ │ ├── MOF-177_ortho.cif │ │ ├── MOF-200.cif │ │ ├── MOF-205.cif │ │ ├── MOF-210-primitive.cif │ │ ├── MOF-210.cif │ │ ├── MOF-69c.cif │ │ ├── MOF-70.cif │ │ ├── MOF-72.cif │ │ ├── Makefile.am │ │ ├── Mg-DOBDC.cif │ │ ├── MgMOF-74-VASP.cif │ │ ├── MgMOF-74-extended-VASP.cif │ │ ├── MgMOF-74.cif │ │ ├── NU-100SP-primitive.cif │ │ ├── NU-100SP.cif │ │ ├── NU-108-Cu-primitive.cif │ │ ├── NU-108-Cu.cif │ │ ├── NU-108-Zn.cif │ │ ├── Ni-DOBDC.cif │ │ ├── PCN-60.cif │ │ ├── PCN-61.cif │ │ ├── PCN-68-primitive.cif │ │ ├── PCN-68.cif │ │ ├── README.txt │ │ ├── TODO │ │ ├── UIO-66.cif │ │ ├── UMCM-1.cif │ │ ├── ZIF-1.cif │ │ ├── ZIF-10.cif │ │ ├── ZIF-11.cif │ │ ├── ZIF-12.cif │ │ ├── ZIF-2.cif │ │ ├── ZIF-20.cif │ │ ├── ZIF-3.cif │ │ ├── ZIF-4.cif │ │ ├── ZIF-5.cif │ │ ├── ZIF-6.cif │ │ ├── ZIF-68.cif │ │ ├── ZIF-69-crystal.cif │ │ ├── ZIF-69.cif │ │ ├── ZIF-7.cif │ │ ├── ZIF-71.cif │ │ ├── ZIF-77.cif │ │ ├── ZIF-8.cif │ │ ├── ZIF-80.cif │ │ ├── ZIF-9.cif │ │ ├── ZIF-90.cif │ │ ├── ZIF-93.cif │ │ ├── ZIF-96.cif │ │ ├── ZIF-97.cif │ │ ├── Zn-DOBDC.cif │ │ ├── ZnBDC.cif │ │ ├── ZnBDCdabco.cif │ │ ├── ZnHBDC.cif │ │ ├── ZnMOF-74-VASP.cif │ │ ├── ZnMOF-74.cif │ │ └── Zr-TPDC.cif │ └── ions │ │ ├── IRMOF-1-Ar.ions │ │ └── Makefile.am └── zeolites │ ├── Makefile.am │ ├── block │ ├── ATS.block │ ├── BOG_SI.block │ ├── CHA_SI.block │ ├── DDR.block │ ├── DDR_ortho.block │ ├── ERI_SI.block │ ├── FAU.block │ ├── FER.block │ ├── GME.block │ ├── ITQ-12.block │ ├── ITQ-29-2x2x2.block │ ├── ITQ-29.block │ ├── ITQ-3.block │ ├── LTA_SI.block │ ├── LTL_SI.block │ ├── LTL_SI_ortho.cssr │ ├── MFI_Olson.block │ ├── MFI_SI.block │ ├── MFI_mono.block │ ├── MOR_SI.block │ ├── MTW.block │ ├── Makefile.am │ ├── TON.block │ └── test.block │ ├── cif │ ├── AEL.cif │ ├── AFI_SI.cif │ ├── AFX_SI.cif │ ├── ATS.cif │ ├── AlPO-17.cif │ ├── AlPO-5.cif │ ├── BEA.cif │ ├── BOG_SI.cif │ ├── CFI.cif │ ├── CHA_SI.cif │ ├── CHA_SI_mono.cif │ ├── CON.cif │ ├── DDR.cif │ ├── DON.cif │ ├── EMT.cif │ ├── ERI_SI.cif │ ├── FAU_SI.cif │ ├── FER.cif │ ├── GME.cif │ ├── ISV.cif │ ├── ITQ-1.cif │ ├── ITQ-12.cif │ ├── ITQ-29-2x2x2.cif │ ├── ITQ-29.cif │ ├── ITQ-3.cif │ ├── ITQ-7.cif │ ├── KFI.cif │ ├── LAU.cif │ ├── LEV.cif │ ├── LTA4A.cif │ ├── LTA5A.cif │ ├── LTA_SI.cif │ ├── LTL_SI.cif │ ├── MAZ.cif │ ├── MEI.cif │ ├── MEL.cif │ ├── MFI_SI.cif │ ├── MFI_SI_Olson.cif │ ├── MFI_SI_mono.cif │ ├── MFI_para.cif │ ├── MFS.cif │ ├── MOR_SI.cif │ ├── MTW_SI.cif │ ├── 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