[gmx-users] Temparature and density

Tsjerk Wassenaar tsjerkw at gmail.com
Fri Feb 22 21:50:35 CET 2008

Hi Chandu

>  Because I am using NPT ensemble will it automatically adjust to that
>  density? (because box size will increase under high temperature and
>  constant pressure therefore density will be decreased)


But don't expect to get right on with the density (or
viscosity/diffusion/...). The solvent parameters were optimized for
use at room temperature, and may yield inconsistencies at the high
temperatures (and pressures) you're using.



Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

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