VMD-L Mailing List
From: Bart Bruininks (b.m.h.bruininks_at_rug.nl)
Date: Fri Jun 05 2020 - 08:14:43 CDT
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Dear VMDers,
I was trying to calculate contacts between molecules of the same species.
Usually the VMD selection procedure is very fast and accurate compared to
other options (GROMACS, MDAnalysis, etc). However, I can't seem to prevent
every molecule from returning True to the selection below:
resname X and pbwithin 8 of resname X
This makes sense, for X is a multiparticle molecule, therefore it is always
in range of itself. Is there something neat I can do to prevent this from
happening (preferably without affecting calculation time too much).
I did find something related about the 'gofr' module from 2008, but I am
not sure how relevant it is. Back then such a selection was not possible, I
wonder if this is still the case.
Cheers,
Bart
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- Reply: Josh Vermaas: "Re: resname X and pbwithin resname X excluding intramolecular"
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