Hi all,
I am not a CS person, but I did find something in acpype.py as
.............
if phase in [0, 180]:
properDihedralsGmx45.append([item[0].atoms, phaseRaw,
kPhi, period])
if not self.gmx45:
if kPhi > 0: V[period] = 2 * kPhi * cal
if period == 1:
C[0] += 0.5 * V[period]
if phase == 0:
C[1] -= 0.5 * V[period]
else:
C[1] += 0.5 * V[period]
elif period == 2:
......................
kPhi here seems to be the dihedral force constant, and it seems if kPhi < 0,
no value will be assigned to C[0], C[1], C[2] ...
I wonder if the negative dihedral force constants problem could be solved by
changing 'kPhi > 0' to 'kPhi != 0' for acpype?
Thanks,
Yun
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