├── LICENSE ├── README.md ├── complex.py ├── d.py ├── dual2.py ├── fep.py ├── merge2.py ├── min-max.py ├── names3.py ├── psfgen_solv ├── split_chains.py ├── top_opls_aam.inp ├── vmd_prepare_complex_after_gui_autopsf ├── vmd_prepare_complex_after_gui_autopsf_ionize ├── vmd_prepare_ligand_after_gui_autopsf └── vmd_prepare_ligand_after_gui_autopsf_ionize /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zoecournia/FEPrepare/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zoecournia/FEPrepare/HEAD/README.md -------------------------------------------------------------------------------- /complex.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zoecournia/FEPrepare/HEAD/complex.py -------------------------------------------------------------------------------- /d.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zoecournia/FEPrepare/HEAD/d.py -------------------------------------------------------------------------------- /dual2.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zoecournia/FEPrepare/HEAD/dual2.py -------------------------------------------------------------------------------- /fep.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zoecournia/FEPrepare/HEAD/fep.py -------------------------------------------------------------------------------- /merge2.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zoecournia/FEPrepare/HEAD/merge2.py -------------------------------------------------------------------------------- /min-max.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zoecournia/FEPrepare/HEAD/min-max.py -------------------------------------------------------------------------------- /names3.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zoecournia/FEPrepare/HEAD/names3.py -------------------------------------------------------------------------------- /psfgen_solv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zoecournia/FEPrepare/HEAD/psfgen_solv -------------------------------------------------------------------------------- /split_chains.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zoecournia/FEPrepare/HEAD/split_chains.py -------------------------------------------------------------------------------- /top_opls_aam.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zoecournia/FEPrepare/HEAD/top_opls_aam.inp -------------------------------------------------------------------------------- /vmd_prepare_complex_after_gui_autopsf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zoecournia/FEPrepare/HEAD/vmd_prepare_complex_after_gui_autopsf -------------------------------------------------------------------------------- /vmd_prepare_complex_after_gui_autopsf_ionize: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zoecournia/FEPrepare/HEAD/vmd_prepare_complex_after_gui_autopsf_ionize -------------------------------------------------------------------------------- /vmd_prepare_ligand_after_gui_autopsf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zoecournia/FEPrepare/HEAD/vmd_prepare_ligand_after_gui_autopsf -------------------------------------------------------------------------------- /vmd_prepare_ligand_after_gui_autopsf_ionize: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zoecournia/FEPrepare/HEAD/vmd_prepare_ligand_after_gui_autopsf_ionize --------------------------------------------------------------------------------