[gmx-users] How to exclude atoms within the same molecule from an rdf.

[Stella Nickerson]

Thanks.

On Thu, Nov 6, 2014 at 2:34 PM, João M. Damas <jmdamas at itqb.unl.pt> wrote:

> It's fairly "simple": generate a .tpr file with a nrexcl big enough to
> exclude "self-counts" and give it to g_rdf through the -s flag.
>
> João
>
> On Thu, Nov 6, 2014 at 8:42 PM, Stella Nickerson <
> stella.nickerson at gmail.com
> > wrote:
>
> > I'm simulating a mixture of molecules (call them Molecules A, B, and C).
> > The rdf between A and B and between A and C both look fine, but the one
> > between A and A is crazy-looking. I assume this is because it's comparing
> > atoms within the same molecule. I can't figure out how to exclude atoms
> in
> > the same molecule from the rdf.
> >
> > Thanks,
> >
> > Stella
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>
> --
> João M. Damas
> PhD Student
> Protein Modelling Group
> ITQB-UNL, Oeiras, Portugal
> Tel:+351-214469613
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