Re: [AMBER] GPU based TI runs

From: David A Case <>
Date: Sat, 9 May 2020 09:10:19 -0400

On Sat, May 09, 2020, Debarati DasGupta wrote:
>Is there anyone here on the mailing list who has done extensive absolute
>free energy TI calculations; specifically :NPT equilibrations on GPUs and
>have seen success?

>This is in reference to Thermodynamic integration calculations on AMBER18.
>Well, I have been working on it last ~5-6 months and it seems and
>whatever I try, the 2ns of density equilibration (ntp=1) ALWAYS fails on
>the GPUs.

Do you see any different behavior when using the Monte Carlo barostat?

Generally, people doing free energy TI calculations don't post much to
this email list, and I suspect that they don't follow it. Dave Cerutti
was supposed to be working on this (as I remember...could be getting
different threads mixed up here.) I'll cc- him here.


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Received on Sat May 09 2020 - 06:30:02 PDT
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