├── README.md ├── ethanol.gro ├── tip4p.gro └── trappeua.ff ├── alcohols.rtp ├── alkanes.rtp ├── atomtypes.atp ├── ethanol.itp ├── ffbonded.itp ├── ffnonbonded.itp ├── forcefield.doc ├── forcefield.itp ├── tip4p2005.itp └── watermodels.dat /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wesbarnett/trappeua/HEAD/README.md -------------------------------------------------------------------------------- /ethanol.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wesbarnett/trappeua/HEAD/ethanol.gro -------------------------------------------------------------------------------- /tip4p.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wesbarnett/trappeua/HEAD/tip4p.gro -------------------------------------------------------------------------------- /trappeua.ff/alcohols.rtp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wesbarnett/trappeua/HEAD/trappeua.ff/alcohols.rtp -------------------------------------------------------------------------------- /trappeua.ff/alkanes.rtp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wesbarnett/trappeua/HEAD/trappeua.ff/alkanes.rtp -------------------------------------------------------------------------------- /trappeua.ff/atomtypes.atp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wesbarnett/trappeua/HEAD/trappeua.ff/atomtypes.atp -------------------------------------------------------------------------------- /trappeua.ff/ethanol.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wesbarnett/trappeua/HEAD/trappeua.ff/ethanol.itp -------------------------------------------------------------------------------- /trappeua.ff/ffbonded.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wesbarnett/trappeua/HEAD/trappeua.ff/ffbonded.itp -------------------------------------------------------------------------------- /trappeua.ff/ffnonbonded.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wesbarnett/trappeua/HEAD/trappeua.ff/ffnonbonded.itp -------------------------------------------------------------------------------- /trappeua.ff/forcefield.doc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wesbarnett/trappeua/HEAD/trappeua.ff/forcefield.doc -------------------------------------------------------------------------------- /trappeua.ff/forcefield.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wesbarnett/trappeua/HEAD/trappeua.ff/forcefield.itp -------------------------------------------------------------------------------- /trappeua.ff/tip4p2005.itp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wesbarnett/trappeua/HEAD/trappeua.ff/tip4p2005.itp -------------------------------------------------------------------------------- /trappeua.ff/watermodels.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wesbarnett/trappeua/HEAD/trappeua.ff/watermodels.dat --------------------------------------------------------------------------------