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

[João M. Damas]

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