AMBER: a minor bug in RESP

From: Ye Mei <ymei.itcc.nju.edu.cn>
Date: Tue, 18 Mar 2008 15:05:34 +0800

Dear Amber programmers

There is a minor bug in some of the RESP example files. According to the manual and resp.f, the formats for coordinates of atoms and those of esp grids are (17X,3e16.7) and (1X,4e16.7) respectively. But in some of the example esp files, each line lacks one blank at the beginning and only bis_esp.dat is correct, although this bug does not make anything wrong for most cases.

      
                                 
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
2008-03-18

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Received on Fri Apr 18 2008 - 21:11:55 PDT
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