[gmx-users] heat apears
feenstra at chem.vu.nl
Mon Dec 1 09:27:01 CET 2003
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.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
| | "If You See Me Getting High, Knock Me Down" |
| | (Red Hot Chili Peppers) |
More information about the gromacs.org_gmx-users