[gmx-users] positive system total-energy

David van der Spoel spoel at xray.bmc.uu.se
Wed Mar 7 14:20:10 CET 2007

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 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

More information about the gromacs.org_gmx-users mailing list