watershell in ptraj

From: Michael Trieb <Michael.Trieb_at_uibk.ac.at>
Date: Tue 24 Sep 2002 11:03:49 +0200

I have a question about the watershell command in ptraj. The manual
says: "...this option will count the number of waters within a certain
distance of the atoms in the mask in order to represent the first and
second solvation shells..." Now my question is when is a "water"
molecule counted as beeing in the cutoff region? Is the center of mass,
the oxygen or something else taken.
Thanks in advance


Michael Trieb
University of Innsbruck
General Inorganic and Theoretical Chemistry
A-6020 Innsbruck, Austria
EMail: michael.trieb_at_uibk.ac.at
Received on Tue Sep 24 2002 - 02:03:49 PDT
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