Closed j-wags closed 4 years ago
Closes #27
The produced FF now parameterizes both LYN_ARG and ALA_ARG, which should mean it captures both kekule forms of the ARG sidechain.
LYN_ARG
ALA_ARG
MainChain/LYN_ARG/LYN_ARG HarmonicBondForce 9.76828670501709 kJ/mol HarmonicAngleForce 8.674139022827148 kJ/mol PeriodicTorsionForce 75.72264099121094 kJ/mol NonbondedForce -720.9594116210938 kJ/mol -626.7942504882812 kJ/mol [H][C@@](C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=[N+]([H])[H])N([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])N([H])C(=O)C([H])([H])[H] HarmonicAngleForce 8.674101829528809 kJ/mol HarmonicBondForce 9.768287658691406 kJ/mol NonbondedForce -720.9562377929688 kJ/mol PeriodicTorsionForce 75.72282409667969 kJ/mol -626.7911376953125 kJ/mol 201 amber dihedrals (10 impropers) and 201 off dihedrals MainChain/ALA_ARG/ALA_ARG HarmonicBondForce 9.490116119384766 kJ/mol HarmonicAngleForce 7.35487699508667 kJ/mol PeriodicTorsionForce 69.92710876464844 kJ/mol NonbondedForce -665.9656372070312 kJ/mol -579.1935424804688 kJ/mol [H][C@@](C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[N+](=C(N([H])[H])N([H])[H])[H])(C([H])([H])[H])N([H])C(=O)C([H])([H])[H] HarmonicAngleForce 7.354863166809082 kJ/mol HarmonicBondForce 9.490116119384766 kJ/mol NonbondedForce -665.9627685546875 kJ/mol PeriodicTorsionForce 69.92713928222656 kJ/mol -579.190673828125 kJ/mol 164 amber dihedrals (10 impropers) and 164 off dihedrals
Closes #27
The produced FF now parameterizes both
LYN_ARG
andALA_ARG
, which should mean it captures both kekule forms of the ARG sidechain.