[gmx-users] G_Energy calculation ?'s

[David]

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
down.

-- 
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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