[gmx-users] CVS REMD

ksr at chemistry.umass.edu ksr at chemistry.umass.edu
Tue May 10 20:10:19 CEST 2005

Dr Hess (and everyone), 

Thank you. We've looked for the CVS manual without luck, could you direct us 
to it? 

Also, we've searched both the patched (>cvs update -A -r release-3-1-patches)
and unpatched CVS code and are able to find the flag "replex" in the unpatched 
code, but not the patched code. 

We've been unable to compile the unpatched code on our SGI origin. 

Thanks (again), 


Quoting Berk Hess <gmx3 at hotmail.com>:

> >From: ksr at chemistry.umass.edu
> >Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> >To: David van der Spoel <spoel at xray.bmc.uu.se>
> >CC: gmx-users at gromacs.org
> >Subject: [gmx-users] (no subject)
> >Date: Tue, 10 May 2005 12:12:41 -0400
> >
> >
> >
> >Hello all,
> >
> >We are trying to impliment REMD as it exists in the CVS code. We've 
> >searched
> >the mailing list and have found that we are supposed to use the flag -repex
> >with the mdrun command. We've searched the CVS code (downloaded today) and
> >have found no instances of the string "repex" in the code.
> >
> >Could you tell us what the imput parameters are to run REMD? What do we 
> >need
> >to prepare a REMD run beyond what is needed for the normal md run?
> The option is -replex
> mdrun -h gives you help
> There is a section on replica exchange in the CVS manual.
> Berk.
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