[gmx-users] positive system total-energy

David van der Spoel spoel at xray.bmc.uu.se
Tue Mar 6 17:12:19 CET 2007

Qiao Baofu wrote:
> Hi,
> I have a 10 ns job. But when using the g_energy to calculate the 
> component of the energy, I got a positive total-energy!!
> Who can give some suggestions?  Thanks a lot!
what kind of system? do you happen to have an organic solvent?
in that case you should subtract the self energy per molecule

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://folding.bmc.uu.se

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