David et al.,
Thanks so much for the quick response!
On Mon, Jan 24, 2022 at 1:43 PM David A Case <david.case.rutgers.edu> 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!
Thanks!
Best,
John
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Received on Tue Jan 25 2022 - 14:30:02 PST
