[gmx-users] heat apears

[Anton Feenstra]

Nguyen Hoang Phuong wrote:
> just a comment: before I used  rlist=0.9, rcoulomb=1.2, rvwd=1.2 to
> simulate the water system, the temperature increased about 5-10K. If all
> the cutoffs are the same (e.g rlist=1.2, rcoulomb=1.2, rvwd=1.2) I got the
> right temperature ref_t.

Then you might try instead lowering the nstlist parameter, I saw
you are using 10 which is pretty large. Default value in Gromos would
be 5, but you can also try even lower values and see which does well.
While you are at it, you could compare computation times, too. You
should see it increase with decreasing nstlist, but there may be an
optimum somewhere around 1-3 (?).

Also, with PME you should see less heating uccur.


-- 
Groetjes,

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