namd: advice

From: Sergio Anis (
Date: Fri Nov 04 2005 - 07:56:34 CST


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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