[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:
> Hello:
> 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.
> Jun
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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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