calculate interaction energies for a system with amber forcefield

From: Rima Chaudhuri (rima_chau_at_yahoo.com)
Date: Sat Sep 01 2007 - 19:15:36 CDT

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Hi, I ran a MD of a protein ligand complex, using amber force-field. I want to calculate interaction energies between the protein and the ligand (vdw, electrostatic) etc. Unfortunately, the 'NAMD Energy' module in VMD1.8.5 does not let me do it, it complains that I am lacking a psf file (since I have a prmtop file from Amber). Is there a way/ modified script that will allow me to calculate the interaction energy for my case? Thanks, Rima ____________________________________________________________________________________ Moody friends. Drama queens. Your life? Nope! - their life, your story. Play Sims Stories at Yahoo! Games. http://sims.yahoo.com/

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