[gmx-users] PULL CODE AND NpT ensemble

Berk Hess gmx3 at hotmail.com
Thu Aug 27 13:45:26 CEST 2009


I would use v-rescale and Berendsen pressure coupling.
Although Berendsen pressure coupling, strictly speaking, does not give the correct ensemble,
in practice it produces negligible artifacts, unless you are looking at pressure/volume fluctuations.


To: gmx-users at gromacs.org
Date: Thu, 27 Aug 2009 07:20:00 -0400
From: gigitang5 at aol.fr
Subject: [gmx-users] PULL CODE AND NpT ensemble

Hi all,

I would like to use pull code to evaluate the free energy of pulling system1 from system2. Free energy calculation should be done for NpT ensemble. All tutorials found for calculating free energy used 

1) berensen for T and P coupling or 

2) berensen for T coupling AND Parrinelo for P coupling or

3)Vrescale for T and no P coupling

I am a bit lost in which one should lead to real ensemble.

Is any one could help?


geraldine, phD  

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