Thank you so much, but the latter one is only suitable for REMD in NPT ensemble. > 在 2016年4月26日，上午1:20，Christopher Neale <chris.ne...@alum.utoronto.ca> 写道： > > There are many published approaches. Here is the one that I use: > http://origami.phys.rpi.edu/racc/rate_of_acceptance.php > Another example is here: http://folding.bmc.uu.se/remd/ > > ________________________________________ > From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se > <gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of YanhuaOuyang > <15901283...@163.com> > Sent: 25 April 2016 10:36 > To: gmx-us...@gromacs.org > Subject: [gmx-users] REMD--how to determine the temperature distribution > > Dear all, > I am going to run a REMD of a protein(explicit solvent) in NVT > ensemble with gromacs, but I have trouble in determining a optimum > temperature distribution.Can anybody know the ways to determine the > temperature? > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org.
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