[gmx-users] about force field

David spoel at xray.bmc.uu.se
Tue Oct 5 21:33:58 CEST 2004

On Tue, 2004-10-05 at 20:50, Maximiliano Figueroa wrote:
> Hi people. I have a question: The potential energies calculated on the
> trajectory from a MD with  diferent forcel field (opls, gromos96,
> gromos87) are comparable? or only I can to compare enrgies from a same
> force field?
You can not compare energies directly, only energy differences.

> Thanks
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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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