[gmx-users] Re: trjconv for pbc

[rankinb]

That last procedure works.  I really appreciate your help.  The only other
question I have is related to the selection process.  Is there a way to
select the oxygen atoms of water within a certain distance of a molecule, as
well as the corresponding hydrogen atoms on the water molecule?  Right now,
I am able to select hydrogen atoms and oxygen atoms that are within a
certain distance, but I would like to only select whole water molecules
whose oxygen atoms are within a cutoff.

Thanks,
Blake

PhD Candidate
Purdue University
Ben-Amotz Lab

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