Open j-wags opened 3 years ago
Dipeptide dihedral energies are slightly off (around 0.01 to 0.02 kcal/mol). Doesn't appear to be a parameter mismatch. Unsure about root cause, since dihedrals are being set to match AMBER order.
0.01
0.02
Original reference: https://github.com/openforcefield/amber-ff-porting/issues/18#issuecomment-682407683
j-wags
commented
3 years ago
Dipeptide dihedral energies are slightly off (around
0.01to0.02kcal/mol). Doesn't appear to be a parameter mismatch. Unsure about root cause, since dihedrals are being set to match AMBER order.