[gmx-users] SIMULATED ANNEALING
Mark.Abraham at anu.edu.au
Thu Feb 12 14:13:23 CET 2009
> Dear Nuno Azoia,
> I followed one of the replies given at gmx-users list which I quote
> here...I donot know whether this is right ? In that case the temperature
> has truly changed from 0 to 60 how is it possible if Tcoupl = no...?I
> am in doubt.
You're actually running in an NVE ensemble, which hasn't yet reached its
natural equilibrium temperature.
Perhaps there should be a grompp warning for when simulated annealing is
attempted without temperature coupling...
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