AMBER Archive (2008)

Subject: AMBER: a minor bug in RESP

From: Ye Mei (ymei_at_itcc.nju.edu.cn)
Date: Tue Mar 18 2008 - 02:05:34 CDT


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_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
2008-03-18

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu