Hi all,
I have a system with a solute and a two-component solvent (let's say the
solvent residues are A and B). I'd like to produce a trajectory/topology
file pair with just the solute and the N closest A molecules and M closest
B molecules to the solute. It doesn't seem that using the solvent and
closest commands in cpptraj I am able to get both of these simultaneously
(note that A and B have different numbers of atoms). Is there some way to
do this within cpptraj that I am missing?
Thanks,
Joe
--
Joseph Baker, PhD
Assistant Professor
Department of Chemistry
C101 Science Complex
The College of New Jersey
Ewing, NJ 08628
Phone: (609) 771-3173
Web: http://bakerj.pages.tcnj.edu/
<https://sites.google.com/site/bakercompchemlab/>
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Received on Fri Aug 21 2015 - 13:00:03 PDT
