AMBER: a question about parameter b in the hyperbolic form of penalty function for RESP fit

From: Ye Mei <ymei.itcc.nju.edu.cn>
Date: Wed, 5 Mar 2008 17:30:50 +0800

Dear Amber users£¬

I have a question about the penalty function for RESP fit. According to Kollman's JPC paper published in 1993, there are two parameters, namely a and b, for the hyperbolic form of penalty function. But in the manual of RESP, we can only choose a. How can we define the parameter b?
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Best regards,

Ye Mei
ymei.itcc.nju.edu.cn
Institute of Theoretical and Computational Chemistry
Key Laboratory of Mesoscopic Chemistry of MOE
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
P.R.China
2008-03-05

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Received on Wed Mar 05 2008 - 18:01:08 PST
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