Re: [AMBER] Use of pmemd for minimisation and equilibration

From: Elvis Martis <>
Date: Fri, 27 Oct 2017 14:05:49 +0000

It is not recommended to run minimizations and Equilibrations using CUDA because for speedup reasons many warning messages are not suppressed. So any large forces on the system will only worsen.
Therefore, for minimizations and equilibrations, it's highly recommended to use CPU (sander.MPI or pmemd.MPI).

Best Regards
Elvis Martis
Mumbai, INDIA.

From: Suchetana Gupta <>
Sent: 27 October 2017 18:22
Subject: [AMBER] Use of pmemd for minimisation and equilibration

I was wondering if it is okay to run minimisation and equlibration steps
using pmemd.cuda. The same input that I use with sander.MPI runs here too,
but what is the difference in results? The time gain is tremendous.
Thanks in advance
Suchetana Gupta
IIT Madars
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Received on Fri Oct 27 2017 - 07:30:02 PDT
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