[gmx-users] positive system total-energy

[David van der Spoel]

Qiao Baofu wrote:
> Hi David,
> 
> Thanks for your reply!
> 
> It is a pure ionic liquid system. I compared this energy result with 
> that of another system, found that the term of  "Coul.-recip." is very 
> smaller (-4664.24) than another system's  result  (- 56014.1). All other 
> terms of the energy are in the same order of magnitute.
> 
> What does Coul.-recip mean? 
Energy from PME.

Please do a simulation of a single ion in vacuum (same box size) and 
from that determine the single molecule energy. You have to subtract 
this N times from your potential energy.

-- 
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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