[gmx-users] Enerpress

David van der Spoel spoel at xray.bmc.uu.se
Tue Jun 15 13:13:42 CEST 2004

On Tue, 2004-06-15 at 12:11, nicolas Dinter wrote:
> Dear Gromacs Users,
> Could anyone explain me what do the "DispCorr = Enerpress" comand? The
> explaination in the user guide (p135, 7.3 run parameters)isn't not very
> explicit.
dispersion correction = None, Ener or EnerPres
i.e. dispcorr will not be applied, for energy only (common in OPLS) or
for energy and pressure.
equations are in the manual somewhere, in the appendix I think,
otherwise in Allen & Tildesley
> Thank you for any help.
> Nicolas Dinter
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David van der Spoel, PhD, Assoc. 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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