[gmx-users] SIMULATED ANNEALING

[Mark Abraham]

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