[gmx-users] Normal to see volume expansion
David van der Spoel
spoel at xray.bmc.uu.se
Tue May 11 09:49:46 CEST 2004
On Tue, 2004-05-11 at 03:07, Jun Qian wrote:
> When I put a simple cube box of SPC water molecules and have 4.5v/nm
> electric field. I see volume expand hugely, and pressure goes from negative
> to positive to negative to ... all the simulation time.
> My question is how they adjust volume and pressure at the same time in
> Gromacs. It seems Pressure and Volume are relative by Pressure * Volume
> equal something...
> Thank you in advance!
Check chapter 3. Pressure is a result from the simulation which can be
used to scale the volume. You have a large field, but didn't say how
large the box was. Water may freeze under such a field.
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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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