[AMBER] Use of pmemd for minimisation and equilibration

From: Suchetana Gupta <tutulg.gmail.com>
Date: Fri, 27 Oct 2017 18:22:56 +0530

Hi
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 - 06:00:14 PDT