interaction energy

From: vivek sharma (
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

"You must be the change you wish to see in the world."

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:38:06 CST