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.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
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Received on Wed Jun 25 2003 - 18:53:01 PDT
