Hi,
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.
Berk
To: [email protected]
Date: Thu, 27 Aug 2009 07:20:00 -0400
From: [email protected]
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?
Regards,
geraldine, phD
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