Hi,
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
-----------------------------------
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
