From: Sergio Anis (sergioanis_at_ispwest.com)
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
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:40:07 CST