[gmx-users] G_Energy calculation ?'s

David spoel at xray.bmc.uu.se
Tue Apr 15 08:45:01 CEST 2003

On Tue, 2003-04-15 at 03:03, DaJustice1 at aol.com wrote:
> Hello Everyone,
> I have a quick question.   How do you calculate the potential energy from 
> Coulomb interactions with a .edr file.   I have used "Coulomb-14" and 
> "Coulomb-SR".   I have looked in the manual for descriptions of both, and 
> have found very little about them.   I know it is probably a simple question, 
> but it would help me out a bunch.   
If you just want Coulomb energy
use Coul-14, Coulomb-SR and Coulomb-LR
if you want Potential energy, use Potential
if you have a multicomponent system and you have specified energy groups
then you will find even more terms for the interaction energies further

Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
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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