antechamber best practices/charge equivalence w/ AM1-BCC

From: Tom Bishop <bishop_at_tulane.edu>
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
manual.
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
appreciated.

Thanks in advance.
TOm

-- 
-----------------------------------------
Thomas C. Bishop, Ph.D.
Joint Faculty Appointments Program Professor
Center for Bioenvironmental Research
-----------------------------------------
Tulane University Office
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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 
bishop_at_tulane.edu
-----------------------------------------
Xavier University Office
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Division of Basic Pharmaceutical Sciences
College of Pharmacy
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Phone: 504-485-5106   Fax: 504-485-7954
tbishop_at_xula.edu
-----------------------------------------

Received on Mon Sep 23 2002 - 14:28:57 PDT