[gmx-users] positive system total-energy

[David van der Spoel]

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.
________________________________________________________________________
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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