From: Holly Freedman (freedman_at_phys.ualberta.ca)
Date: Mon Aug 21 2006 - 21:51:30 CDT
Hi NAMD user help,
I have been working on the problem of calculating the solute-solvent interaction energy from the pair
interaction module of NAMD, and I have the following question please. Is it possible to clue namd to do
the cutoff for the energy calculation in such a way so that the hydrogens on the waters stay together
with the oxygens, that is they only get cutoff if the oxygens are and vice versa? I am running periodic,
without PME, trying to use a cutoff of about 9 to 11 Angstroms.
Thanks in advance
Holly Freedman
-- Department of Physics, University of Alberta Edmonton CANADA
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:42:29 CST