[gmx-users] REMD--how to determine the temperature distribution

[Mark Abraham]

No, just choose NVT.

Mark

On Tue, 26 Apr 2016 13:42 YanhuaOuyang <15901283893 at 163.com> wrote:

> 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.neale at 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-bounces at maillist.sys.kth.se <
> gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of
> YanhuaOuyang <15901283893 at 163.com>
> > Sent: 25 April 2016 10:36
> > To: gmx-users at 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?
> > --
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