On Tue, Mar 05, 2019, Erdem Yeler wrote:
>my question is: in gaff, gaff2, ff9SB some dihedrals has 0 Kb. For example
>for this dihedral:
>First term : C -N -CT-C 1 0.00 0.0 -4. (Kb=0)
>Second term: C -N -CT-C 1 0.42 0.0 -3. (Kb=0.42)
When a "specific" diehdral term overrides a "generic" one (i.e. one that
uses wildcards, like X-N-CT-C) then each of the terms in the generic
dihedral must be individually overwritten. This ends up leading to some
specific terms that have a zero weight, as you describe above.
Of course, a more complicated replacement scheme might obviate the need
for this requirement, but that is not what tleap does.
...hope this helps...dac
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Received on Wed Mar 06 2019 - 14:30:02 PST
