Yes, it really helped. Thank you soo much.
David Case <david.case.rutgers.edu>, 7 Mar 2019 Per, 01:27 tarihinde şunu
yazdı:
> 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 Sat Mar 09 2019 - 06:00:02 PST
