[gmx-users] Another problem with Stimulated Annealing
David van der Spoel
spoel at xray.bmc.uu.se
Fri Jul 6 20:12:11 CEST 2007
Monika Sharma wrote:
> Thanks for your reply. So what you meant by it, that the steep option
> will always be at 0K. and what this gen_temp will corresponds to?? and
> SA wont have meaning for steep. Can you please help me in understanding
> some things?
> 1. md integrator wont be a good option for minimization? since it can
> take different temperature.
> 2. steep integrator will work on temp 0K only, whatsoever the
> temperature couple or velocity generation value we provide??
> These seems to be baffling.. what to use first and how to proceed?? I
> have gone through manual and tutorials, but still seems confused.
> Please do suggest...
they are different. steep goes to first local minimum, MD+SA is better
at searching. Try reading a textbook, like Leach.
> David van der Spoel wrote:
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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