On 13/09/2011 6:21 AM, Yun Shi wrote:
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?
Maybe. As I have said on this topic before (check the archives) one
needs to read the documentation, write out the equations and demonstrate
their (in)equivalence.
Mark
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