Hello,
I am trying to do a constant pH MD simulation with Amber18. I am unable
to understand that pmemd.cuda.MPI is not working if I am applying
constant pH input parameters mainly, icnstph=1 or 2, nothing worked. I
do not understand the reason for it. When I am using cpu only, the
required cpout file is generating but when I am using gpu this file is
not generating. I do not understand how to solve it.
If you can suggest something then it will be really helpful for me.
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Received on Thu Jan 04 2024 - 10:00:02 PST
