Hi,
Yes, you can use NPT, the code takes care of this properly.
Strictly speaking it might be incorrect, but since pressure scaling is usually
less than 1%
it will not affect your results significantly.
Berk.
Date: Mon, 25 May 2009 15:19:10 -0700
From: yson...@asu.edu
To: gmx-users@gromacs.org
Subject: [gmx-users] Viscosity using periodic perturbation method
Dear users:
I was trying to calculate the viscosity of liquid system using periodic
perturbation method. Does this method require NVT ensemble simulation in stead
of NPT ? Because I read some literature on periodic perturbation method. they
all used NVT. I did not found any information about this on the manual. Can I
use NPT Non-equilibrium MD in order to use periodic perturbation method? Thanks
in advance!
--
Yanmei Song
Ph.D. Candidate
Department of Chemical Engineering
Arizona State University
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