[gmx-users] Re:simulated annealing for Anton

[Anton Feenstra]

Weihua Li wrote:
> Hi, Anton
>      I know the meaning of zero_temp_time in general. 
>     All zero_temp_time values(ps) >stepsize*nsteps(ps) are suitable for my case in the cool.mdp file. 
>   Because i don't need to drop to zero K.  The MD procedure had stopped at 100K. Is it right?

You'll need zero_temp_time = (300/(300-100))*stepsize*nsteps
for the simulation to reach 100K at the end.


-- 
Groetjes,

Anton
 _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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