Re: [AMBER] Random failure of parmchk2?

From: Brian Radak via AMBER <>
Date: Mon, 30 Jan 2023 11:23:17 -0500

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 <> 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
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