[gmx-users] charge groups

Justin Lemkul jalemkul at vt.edu
Tue Nov 6 00:12:53 CET 2012

On 11/5/12 9:24 AM, akn wrote:
> Dear gmx users,
> I'm using PME for electrostatic interactions and so I don't need to arrange
> charge groups.

I think the treatment of charge groups relies more on the force field rather 
than the electrostatics method.  With PME, it is true that you do not 
necessarily need charge groups with integral charge, but not that you can 
necessarily eliminate charge groups altogether.  What force field are you using?

> I want to learn how should I fill cgnr coloumn if I don't want to arrange
> charge groups.
> İf my molecule contains ten atoms, is it enough to write the numbers from 1
> to 10 for each
> atom at the cgnr coulumn?

If individual atoms in charge groups are appropriate for your force field, yes.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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