From: Erik Santiso (esantiso_at_mit.edu)
Date: Fri Oct 15 2010 - 15:30:04 CDT
Hi,
Unfortunately, it is not so simple - there isn't a single piece of code
where NAMD calculates the forces. Depending on exactly what you want to
change, it may be relatively simple or may require a major programming
effort (which you may not want to carry out).
The structure and inner workings of NAMD are described in several online
documents, e.g.
http://ftp.ks.uiuc.edu/Research/namd/development.html
I found the one below particularly useful, although it is a bit old:
http://www.ks.uiuc.edu/Research/namd/1.5/pg.ps
Maybe you could be a bit more explicit about exactly what you want to
change?
Erik.
On 10/15/10 10:50 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
> 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
> 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?
> regards,
> jackie
>
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:56:13 CST