[gmx-users] exclude intramolecular coulombic

Antonia Vyrkou avyrkou at mail.ntua.gr
Wed Mar 4 10:40:19 CET 2009


If I use energy group exclusions, won't I exclude also the intramolecular
potential energy?
I just want to exclude the intramolecular electrostatics.


>Mark Abraham <Mark.Abraham at anu.edu.au> said:

> Antonia Vyrkou wrote:
> > Hello,
> > 
> > I am trying to simulate a system for which I need to exclude all
> > intramolecular culombic interactions except those included in the pair_list. 
> > How can I do that?
> Perhaps by use of energy group exclusions - see the manual.
> > Also, the pairs defined at the [ pairs ] section are used for both
> > Lennard-Jones and coulombic interaction, are they not?
> I think so.
> Mark
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