Re: RE: namd: advice

From: Sergio Anis (
Date: Fri Nov 04 2005 - 09:43:25 CST

the only problem is that i'm student and don't have money to buy thanks

----- Original Message ----- From: Grace Shen [] Sent:
11/4/2005 7:20:13 AM To:; Subject: RE:
namd-l: namd: advice


        I use insightII to do it. But the force field I am using is CharMM.


        -----Original Message-----
From: Sergio Anis [ []
Sent: Friday, November 04, 2005 7:57 AM
Subject: namd-l: namd: advice


        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

        i know i 'd use mopac but i can't find a tutorial that shows how to find athe values
i'm looking for.

        can anyone point me a tutorial or share the keywords for mopac?

        thanks for your help


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