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

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

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

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.nicker...@gmail.com wrote: I'm simulating a mixture of molecules (call them Molecules A, B, and C).