On Fri, Oct 06, 2023, Dr. Anselm Horn via AMBER wrote:
>
>I just encountered a strange (at least to me) behaviour of the command
>addionsrand in leap for identical systems (AmberTools23).
>
>During system preparation, I created a unit containing a solvated
>protein system; then I created three copies of it and wanted to randomly
>add ions to the three independent systems. As it turned out, however,
>leap seemed to use the same random numbers for all three systems,
Thanks for the report. This certainly looks like a bug/feature request that
should be looked into. But I don't know if addionsrand is better or worse
or just different than randomizeions. We should try to support the best
science here (assuming one might know what that is.)
....dac
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Received on Mon Oct 09 2023 - 11:00:02 PDT
