[gmx-users] REMD using Gromacs 3.2.1

Mark Abraham Mark.Abraham at anu.edu.au
Mon Dec 24 21:31:17 CET 2007

Monika wrote:
> Dear All,
> I have one query regarding usage of version 3.2.1 of GROMACS for replica 
> exchange. I could not find any mention at the 3.2 manual for replica 
> exchange, as I could find for version 3.3 and above. For eg., by using 
> -replex option. So how can one perform replica exchange using 3.2.1? Is 
> replica exchange can be done using 3.2.1? If yes, then how to perform 
> REMD? (I mean the commands)

There was a version of GROMACS for which REMD was implemented, but not 
documented in the manual, but I do not recall whether that was 3.2.1 or 
3.3. In any case, the manual documentation for the current version of 
REMD will be applicable to 3.2.1, if indeed it is implemented there. 
Check out "man mdrun" and see if "-replex" is documented there. If not, 
then REMD was not implemented then.


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