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.
Mark
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