Re: namd: advice

From: Mark Abraham (
Date: Fri Nov 04 2005 - 14:30:55 CST

Sergio Anis wrote:
> hi
> i need some advice on how to find the parameters for a novel molecule. i can find some but not all the parameters, what i need is:
> * partial charge for the topology
> * some of the bonds, angles, dihedrals, and impropers

There's an introductory tutorial with the other NAMD tutorials on the
NAMD website.

I strongly advise reading the papers that describe the development
methodology for the forcefield you are using. You need to devise a
strategy consistent with that. It is very easy to do this badly, in my


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