AMBER Archive (2000)

Subject: Re: interaction energy

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Thu Sep 21 2000 - 10:23:00 CDT


        I'm trying to calculate the interaction energy between a drug molecule
        and the receptor over a MD trajectory. Can anyone tel me how I would go
        about obtaining this interaction energy?
        
1. Convert the mdcrd to a series of restrt files with carnal.

2. Run anal on each one. But first test if the energies are
   consistent, given the bugs: http://www.amber.ucsf.edu/amber/bugs.html

Bill Ross