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Hi,<br><br>I would use v-rescale and Berendsen pressure coupling.<br>Although Berendsen pressure coupling, strictly speaking, does not give the correct ensemble,<br>in practice it produces negligible artifacts, unless you are looking at pressure/volume fluctuations.<br><br>Berk<br><br><hr id="stopSpelling">To: gmx-users@gromacs.org<br>Date: Thu, 27 Aug 2009 07:20:00 -0400<br>From: gigitang5@aol.fr<br>Subject: [gmx-users] PULL CODE AND NpT ensemble<br><br><font face="Arial, Helvetica, sans-serif">Hi all,<br>
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 <br>
1) berensen for T and P coupling or <br>
2) berensen for T coupling AND Parrinelo for P coupling or<br>
3)Vrescale for T and no P coupling<br>
<br>
I am a bit lost in which one should lead to real ensemble.<br>
Is any one could help?<br>
Regards,<br>
geraldine, phD <br>
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