AMBER Archive (2003)

Subject: Re: Antechamber

From: David A. Case (case_at_scripps.edu)
Date: Wed Jun 25 2003 - 12:31:31 CDT

On Wed, Jun 25, 2003, Shweta Sikri wrote:

> I'm using Antechamber for assigning charges to organic molecules. I was
> just wondering that if it can assign charges for small molecule database
> like CSD etc.

If you limit the selection to organic molecules, it should work. Over
large databases, you will find that a small percentage will not get good
bond types. For these, am1-bcc charges will fail, but you should still
be able to generate RESP charges.

..good luck...dac 

-- 

==================================================================
David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
==================================================================