Re: [AMBER] Negative DIHEDRAL_PERIODICITY in prmtop for amber20-benchmark FactorIX benchmark

From: John Chodera <>
Date: Tue, 25 Jan 2022 14:06:35 -0800

David et al.,

Thanks so much for the quick response!

On Mon, Jan 24, 2022 at 1:43 PM David A Case <> wrote:

I think what John has found is one example of the twenty-year-old prmtop
> file where this rule is not followed.

I suspected this might be case, but wanted to make sure we weren't
accidentally causing problems for Amber users with valid use cases!

About the factor_IX benchmark: the first simple task (volunteers, please!)
> would be to manually change the five negative entries to be positive, and
> see
> if the results change. If we are lucky, we can just update the prmtop
> file.

I'll give this a try!



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Received on Tue Jan 25 2022 - 14:30:02 PST
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