RE: namd: advice

From: Grace Shen (Lingling.Shen_at_bnpi.com)
Date: Fri Nov 04 2005 - 09:20:13 CST

Hi:

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

Grace

-----Original Message-----
From: Sergio Anis [mailto:sergioanis_at_ispwest.com]
Sent: Friday, November 04, 2005 7:57 AM
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: namd: advice

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

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

sergio

This email may contain confidential and privileged material for the sole use
of the intended recipient. Any review or distribution by others is strictly
prohibited. If you are not the intended recipient please contact the sender
and delete all copies.

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:19:07 CST