[AMBER] RESP charges

From: Chi Jin <jinchi.chemistry.msu.edu>
Date: Thu, 5 May 2016 22:11:16 +0000

Dr. Faculty,

I have questions on the paper J.Phys.Chem. 1993,97, 10269-10280 by Christopher I. Bayly, etc.

Equation (6) which defines the least squares minimum doesn't have a constraint term regarding the conservation of charges. I don't know the reason.

By the way, equation (13) seems weird to me. I don't know why the diagonal terms are specified.

Thank you,


Jin Chi
PhD student
Department of Chemistry
Michigan State University
East Lansing, MI 48824
Tel: (517)-355-9715 x261
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Received on Thu May 05 2016 - 15:30:04 PDT
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