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
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
