antechamber best practices/charge equivalence w/ AM1-BCC

From: Tom Bishop <>
Date: Mon 23 Sep 2002 16:28:57 -0500

Dear amber,

I am using antechamber to assign types and charges to a set of small
organic compounds
and would like some information about proper usage.

We wish to generate charges with am1-bcc and have followed examples in
Doing so we notice that charge equivalences are not enforced.

Examples are given to demonstrate charge equivalencing for a two stage
fitting of a gaussian generated ESP.

Is charge equivalencing w/ AM1-BCC desirable?
Does one use multiple conformations to achieve this?

What are best practices? Any pointers to examples would be greatly

Thanks in advance.

Thomas C. Bishop, Ph.D.
Joint Faculty Appointments Program Professor
Center for Bioenvironmental Research
Tulane University Office
Dept. of Environmental Health Sciences(SL-29)
School of Public Health & Trop. Medicine
1430 Tulane Avenue
New Orleans, LA 70112
Phone: 504-988-6203   Fax: 504-585-6428
Xavier University Office
Division of Basic Pharmaceutical Sciences
College of Pharmacy
7325 Palmetto Street
New Orleans, LA 70125
Phone: 504-485-5106   Fax: 504-485-7954
Received on Mon Sep 23 2002 - 14:28:57 PDT
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