Re: Single point energy calculation

From: Rad Balu (radbalu_at_comcast.net)
Date: Mon May 31 2004 - 04:13:16 CDT

I am trying to do the same thing programatically. I need to compute single
point energy for different set of coordinates (sort of a grid) and I am
exploring the use of the c++ classes. I am trying to figure out which
classes/libraries to use by going through the api document. If anybody has
done this before I would like to see some somple C++ programs invoking the
NAMD objects and their methods.

Rad

On Sunday 30 May 2004 22:05, Ben Roberts wrote:
> 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
>
> ----------------------------------------------------------------------
> 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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