[gmx-users] T-coupling/freeze groups
rboeckm at gwdg.de
Wed Apr 17 12:53:23 CEST 2002
>Check a few things please:
>1. Are you using a cut-off? Then you will get large temperature increase
> if you switch off t coupling (also without freezing atoms)
>2. Have you defined center-of-mass motion removal group for the frozen
> atoms? Otherwise they will still move.
I tried that - but with com-group specified to the freeze atom group I get NAN
for the temperature...
>3. Is you time step too long (particularly since you run at 1000 bar)?
0.5fs - I think that should do it.
>Have you discussed this with Bert de Groot?
>When using pressure coupling you could get some nasty effects
>with freeze groups as the restrained particles are not scaled,
>while the rest of the system is scaled. This was discussed about
>a month ago in this list (with Bert)
yes. I know about that discussion. Thought or better hoped that there might be a
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