On Thu, Apr 22, 2021, 周丽萍 wrote:
>I did't solve the error of sander.MPI, but I found that it works fine with
>pmemd.cuda. Can I set the nmropt=1 and use the pmemd.cuda to do it?
pmemd.cuda understands nmropt=1. Don't be afraid to just experiment!
>By the way, what's the difference between sander and pemem?
Please read the "pmemd" chapter in the Amber Reference Manual.
....dac
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Received on Thu Apr 22 2021 - 06:00:04 PDT
