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AMBER Archive (2002)Subject: antechamber best practices/charge equivalence w/ AM1-BCC
From: Tom Bishop (bishop_at_tulane.edu)
Dear amber,
I am using antechamber to assign types and charges to a set of small
We wish to generate charges with am1-bcc and have followed examples in
Examples are given to demonstrate charge equivalencing for a two stage
Is charge equivalencing w/ AM1-BCC desirable?
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 bishop_at_tulane.edu ----------------------------------------- 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 tbishop_at_xula.edu -----------------------------------------
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