From: Sergio Anis (sergioanis_at_ispwest.com)
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 [mailto:Lingling.Shen_at_bnpi.com] Sent:
11/4/2005 7:20:13 AM To: sergioanis_at_ispwest.com;namd-l_at_ks.uiuc.edu Subject: RE:
namd-l: namd: advice
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] 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
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