Thanks all. I think it is not there as -replex is not implemented in
mdrun-3.2.1
Regards,
Monika
Mark Abraham wrote:
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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