[gmx-users] Another problem with Stimulated Annealing
mark.abraham at anu.edu.au
Sat Jul 7 04:02:44 CEST 2007
> 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.
Chapter one of the manual makes clear the difference between EM and MD.
Otherwise as David suggests, some textbook-reading would also be in order.
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