In the watershell action command within cpptraj are distances from solute mask to solvent mask calculated based on centers of atoms or on VDW radius? For example would a water molecule be considered to be within 3.4 Angstroms of a solute atom where any part of the VDW radius of the TIP3P water lies within 3.4 Angstroms of the center of the solute atom?
Thanks,
Travis
Travis Hughes, PhD
Kojetin Lab
Molecular Therapeutics
The Scripps Research Institute
Jupiter, FL
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Received on Tue Sep 08 2015 - 08:30:04 PDT
