[gmx-users] Viscosity using periodic perturbation method

Berk Hess gmx3 at hotmail.com
Tue May 26 09:03:08 CEST 2009


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.


Date: Mon, 25 May 2009 15:19:10 -0700
From: ysong30 at asu.edu
To: gmx-users at 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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