sharada wrote:
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...

Mark
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