On Tue, Jul 24, 2012, Francesco Pietra wrote:
Jason wrote:
> > However, can you tell what dihedral has periodicity 0 and where that
> > parameter comes from? It seems like that parameter file should be changed,
> > wherever it is.
>
> The only additional params are in a file creating new atom types for
> the olefinic carbons in the inserted lipid (trans enone)....
>
> Additionally, with parmchk I created a frcmod file from the mol2 ff
> file for the ensemble of aa inglobating the enone.
So, does the output of parmchk have the zero-periodicity torsion? If so, it's
a bug and we can try to track it down, especially if you can come up with a
simple example where parmchk gives bad results; (info about what charge model
was used, etc, are not relevant here.)
If it's not parmchk that is creating the problem dihedral, it would be good
to try to figure out where else it might be coming from.
...thx...dac
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Received on Tue Jul 24 2012 - 15:00:04 PDT
