[gmx-users] PULL CODE AND NpT ensemble

gigitang5 at aol.fr gigitang5 at aol.fr
Thu Aug 27 13:20:00 CEST 2009

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? 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090827/8328635d/attachment.html>

More information about the gromacs.org_gmx-users mailing list