From: vivek sharma (vivek.sharma_at_helsinki.fi)
Date: Thu Dec 23 2004 - 05:36:35 CST
Dear NAMD users,
I have minimised a system (protein + water) by 1000 steps of CG
minimization. As a result I have a new coordinate file. Now, I want to
calculate interaction energy of each water with the surroundings (protein),
specifically, I need to calculate sum of electrostatic and van der waals
energy for each water molecule with the protein surroundings.
What is the way to proceed, please reply. I will be thankful for your help.
Merry Xmas and New Year Wishes,
-- VIVEK SHARMA HBG BI "You must be the change you wish to see in the world." MKG
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:39:04 CST