MWE attached as standalone bash script - this can take as many as 10 or so
attempts to give the error.
On Mon, Jan 30, 2023 at 10:43 AM Brian Radak <brian.radak.gmail.com> wrote:
> Hi all,
>
> I accidentally stumbled across a possible bug in parmchk2 - it looks like
> specifying -s gaff2 occasionally grabs the original gaff parameters by
> mistake.
>
> This appears to happen stochastically for the same mol2 input with GAFF2
> types (antechamber seems to always get this assignment right), but then the
> frcmod from parmchk2 occasionally assigns parameters to new GAFF2 types by
> analogy with old GAFF types (specifically nu and nv get the old nh
> parameters).
>
> Has anyone seen this before? I have a MWE.
>
> Cheers,
> Brian
>
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Received on Mon Jan 30 2023 - 08:30:02 PST
