Single point energy calculation

From: Ben Roberts (Ben.P.Roberts_at_vcp.monash.edu.au)
Date: Sun May 30 2004 - 21:05:00 CDT

Hi all,

I am trying to perform energy calculations on structures using NAMD, and
would like to know if there is a method available to do this on a single
point. At the moment I am using the "one step energy minimisation"
technique but I find that this is cumbersome and gives unwanted
information.

The NAMD manual is rather silent in this area. Does anyone have any ideas
as to how this could work?

Thanks in advance

Regards
Ben

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Benjamin P. Roberts, B.Sc.(Hons)
Ph.D. Student

Department of Medicinal Chemistry
Victorian College of Pharmacy (Monash University)
381 Royal Parade, Parkville VIC 3052, Australia

Phone +61 3 9903 9674 | Fax +61 3 9903 9582 | Mobile +61 401 784 940
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