├── .gitignore ├── AUTHORS ├── CMakeLists.txt ├── COPYING ├── ChangeLog ├── Doxyfile ├── INSTALL ├── NEWS ├── README ├── README.md ├── cmake └── FindGROMACS.cmake ├── src ├── CMakeLists.txt ├── ExtractData.c ├── ExtractData.h ├── GMX46 │ ├── InputPBSA.c │ ├── PbsaPrep.c │ ├── energy2bfac.c │ ├── energy_mm.c │ ├── extrn_apbs.c │ ├── g_mmpbsa.h │ ├── main.c │ ├── nsc.c │ ├── psize.c │ └── radius.c ├── GMX50 │ ├── InputPBSA.c │ ├── PbsaPrep.c │ ├── energy2bfac.c │ ├── energy_mm.c │ ├── extrn_apbs.c │ ├── g_mmpbsa.h │ ├── main.c │ ├── nsc.c │ ├── psize.c │ └── radius.c ├── apbs13 │ ├── apbs_main.c │ ├── apbs_routines.c │ └── apbs_routines.h └── apbs14 │ ├── apbs.h │ ├── apbs_main.c │ ├── apbs_routines.c │ └── apbs_routines.h ├── test ├── data │ ├── 1EBZ.ndx │ ├── 1EBZ.tpr │ ├── 1EBZ.xtc │ └── 1EBZ_pbc_corrected.tpr ├── mme_orig │ ├── contrib_MM_no_incl_14.dat │ ├── contrib_MM_yes_incl_14.dat │ ├── energy_MM_no_incl_14.xvg │ └── energy_MM_yes_incl_14.xvg ├── polar_orig │ ├── contrib_pol.dat │ ├── mmpbsa.mdp │ └── polar.xvg ├── sasa_orig │ ├── apolar.xvg │ ├── contrib_apol.dat │ └── mmpbsa.mdp ├── sav_orig │ ├── apolar.xvg │ ├── contrib_apol.dat │ └── mmpbsa.mdp └── wca_orig │ ├── apolar.xvg │ ├── contrib_apol.dat │ └── mmpbsa.mdp └── tools ├── MmPbSaDecomp.py ├── MmPbSaStat.py ├── MmPbSaStat_correlation.py └── mutate_traj_tpr.py /.gitignore: -------------------------------------------------------------------------------- 1 | *.localhistory 2 | -------------------------------------------------------------------------------- /AUTHORS: -------------------------------------------------------------------------------- 1 | Please visit 2 | -------------------------------------------------------------------------------- /CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/RashmiKumari/g_mmpbsa/HEAD/CMakeLists.txt -------------------------------------------------------------------------------- /COPYING: 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