├── LICENSE ├── README.md ├── examples ├── silica_Q3_amorph_4_7OH_18pct_ion.gro ├── silica_Q3_amorph_4_7OH_18pct_ion.itp └── system.top ├── forcefield └── charmm27_interface_v1_5.prm ├── interfaceff2gro.py └── msi2lmp ├── README ├── frc_files ├── README ├── cff91.frc ├── clayff.frc ├── compass_published.frc ├── cvff.frc ├── cvff_aug.frc ├── oplsaa.frc ├── pcff.frc ├── pcff.rlb ├── pcff_interface.frc ├── pcff_interface_templates.dat └── pcff_templates.dat ├── src ├── CheckLists.c ├── Forcefield.h ├── GetParameters.c ├── InitializeItems.c ├── MakeLists.c ├── Makefile ├── ReadCarFile.c ├── ReadFrcFile.c ├── ReadMdfFile.c ├── SearchAndFill.c ├── WriteDataFile.c ├── msi2lmp.c └── msi2lmp.h └── test ├── PyAC_bulk-clayff.car ├── PyAC_bulk-clayff.mdf ├── benzene-class1.car ├── benzene-class1.mdf ├── benzene-class2a.car ├── benzene-class2a.mdf ├── benzene-class2b.car ├── benzene-class2b.mdf ├── cnt-hexagonal-class1.car ├── cnt-hexagonal-class1.mdf ├── cnt-hexagonal-class2a.car ├── cnt-hexagonal-class2a.mdf ├── cnt-hexagonal-class2b.car ├── cnt-hexagonal-class2b.mdf ├── crambin-class1.car ├── crambin-class1.mdf ├── data-compare.pl ├── decane-oplsaa.car ├── decane-oplsaa.mdf ├── ethane-class1.car ├── ethane-class1.mdf ├── ethane-class2a.car ├── ethane-class2a.mdf ├── ethane-class2b.car ├── ethane-class2b.mdf ├── ethane-oplsaa.car ├── ethane-oplsaa.mdf ├── h2-h2o-class1.car ├── h2-h2o-class1.mdf ├── h2-h2o-class2b.car ├── h2-h2o-class2b.mdf ├── hap_crystal-class1.car ├── hap_crystal-class1.mdf ├── hap_crystal-class2b.car ├── hap_crystal-class2b.mdf ├── hydrogen-class1.car ├── hydrogen-class1.mdf ├── hydrogen-class2a.car ├── hydrogen-class2a.mdf ├── in.PyAC_bulk-clayff ├── in.benzene-class1 ├── in.benzene-class2a ├── in.benzene-class2b ├── in.cnt-hexagonal-class1 ├── in.cnt-hexagonal-class2a ├── in.cnt-hexagonal-class2b ├── in.crambin-class1 ├── in.decane-oplsaa ├── in.ethane-class1 ├── in.ethane-class2a ├── in.ethane-class2b ├── in.ethane-oplsaa ├── in.h2-h2o-class1 ├── in.h2-h2o-class2b ├── in.hap_crystal-class1 ├── in.hap_crystal-class2b ├── in.hydrogen-class1 ├── in.hydrogen-class2a ├── in.naphthalene-class1 ├── in.naphthalene-class2a ├── in.naphthalene-class2b ├── in.nylon-class1 ├── in.phen3_cff97-class1 ├── in.solv-poly-class2c ├── in.water-class1 ├── in.water-class2b ├── naphthalene-class1.car ├── naphthalene-class1.mdf ├── naphthalene-class2a.car ├── naphthalene-class2a.mdf ├── naphthalene-class2b.car ├── naphthalene-class2b.mdf ├── nylon-class1.car ├── nylon-class1.mdf ├── phen3_cff97-class1.car ├── phen3_cff97-class1.mdf ├── reference ├── PyAC_bulk-clayff.data ├── PyAC_bulk-clayff.data2 ├── benzene-class1.data ├── benzene-class1.data2 ├── benzene-class1.data3 ├── benzene-class2a.data ├── benzene-class2a.data2 ├── benzene-class2b.data ├── benzene-class2b.data2 ├── cnt-hexagonal-class1.data ├── cnt-hexagonal-class1.data2 ├── cnt-hexagonal-class2a.data ├── cnt-hexagonal-class2a.data2 ├── cnt-hexagonal-class2b.data ├── cnt-hexagonal-class2b.data2 ├── crambin-class1.data ├── crambin-class1.data2 ├── decane-oplsaa.data ├── decane-oplsaa.data2 ├── ethane-class1.data ├── ethane-class1.data2 ├── ethane-class2a.data ├── ethane-class2a.data2 ├── ethane-class2b.data ├── ethane-class2b.data2 ├── ethane-oplsaa.data ├── ethane-oplsaa.data2 ├── h2-h2o-class1.data ├── h2-h2o-class1.data2 ├── h2-h2o-class2b.data ├── h2-h2o-class2b.data2 ├── hap_crystal-class1.data ├── hap_crystal-class1.data2 ├── hap_crystal-class2b.data ├── hap_crystal-class2b.data2 ├── hydrogen-class1.data ├── hydrogen-class1.data2 ├── hydrogen-class2a.data ├── hydrogen-class2a.data2 ├── naphthalene-class1.data ├── naphthalene-class1.data2 ├── naphthalene-class2a.data ├── naphthalene-class2a.data2 ├── naphthalene-class2b.data ├── naphthalene-class2b.data2 ├── nylon-class1.data ├── nylon-class1.data2 ├── phen3_cff97-class1.data ├── phen3_cff97-class1.data2 ├── water-class1.data ├── water-class1.data2 ├── water-class2b.data └── water-class2b.data2 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