Re: change force field in NAMD

From: Axel Kohlmeyer (
Date: Fri Oct 15 2010 - 10:58:33 CDT

On Fri, Oct 15, 2010 at 10:51 AM, Chen, Zhihong (chenz2)
<> wrote:
>  Hi, all
>  I am interested in changing
>  the functional form of the force field equation in NAMD, as in add or

what is the purpose of that going to be? what kind of changes?
to disable parts of the current functional forms, you simply need
to change the parameters. but to add new contributions could
easily become a non-trivial task.

>  remove some terms from the eqn. But i am not sure if namd let me do that or not. I know that i may need to do some programming

you most certainly need to do programming.

>  and i'm willing to do that, so i would be very grateful if someone could
>  guide me abt how shld i got abt it. Which source file contains the code for
>  the eqn? And at what all levels i'll have to make the changes?

there is no just one file. are you sure that you want to do this directly
with a code like NAMD? i would _strongly_ suggest to first 'practice'
with an MD code that has a simpler structure, so that you know exactly
what to change.


> regards,
> jackie

Dr. Axel Kohlmeyer
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:54:37 CST