AMBER Archive (2008)

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

From: Ye Mei (ymei_at_itcc.nju.edu.cn)
Date: Wed Mar 05 2008 - 03:30:50 CST


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?
      
                                 
Best regards,

Ye Mei
ymei_at_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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