Hi Berk, Thanks for your answer. I just want to be sure that the procedure is correct. No I do not look at the pressure/volume fluctutation. But I do want to make a clever choice of the ensemble so that no significant extra artifact are generated, since the number of contraint to be calculated is not negligible. I previously used no P coupling and I was wondering is that feature could explain that the average force plot is not smooth function. Other criteria such as Cut-off value for LJ and coulomb may also be checked out? Geraldine
-----E-mail d'origine----- De : Berk Hess <[email protected]> A : Discussion list for GROMACS users <[email protected]> Envoyé le : Jeudi, 27 Août 2009 13:45 Sujet : RE: [gmx-users] PULL CODE AND NpT ensemble 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 Express yourself instantly with MSN Messenger! MSN Messenger= _______________________________________________ gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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