[gmx-users] g_dipoles, a bug?

Berk Hess gmx3 at hotmail.com
Fri Apr 15 15:09:58 CEST 2005

> > Another question, if part of atoms are frozen in my system, which 
>ensemble (NVT
> > or NPT) should be better?
>I think the pressure may be wrong if you freeze stuff, in which case NVT
>should be better. I'm not sure though.

I think the pressure by itself might be ok.
But positions of the frozen atoms are not scaled with the pressure scaling.
Thus you usually do not want to do pressure coupling with frozen atoms.


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