From: <ghu...@us...> - 2011-09-30 17:40:10
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Revision: 4612 http://openbabel.svn.sourceforge.net/openbabel/?rev=4612&view=rev Author: ghutchis Date: 2011-09-30 17:40:04 +0000 (Fri, 30 Sep 2011) Log Message: ----------- Fix atom typing with GAFF force field PR#3372106 for methacrylic acid. Conjugated C=O should be typed as a ketone. Modified Paths: -------------- openbabel/trunk/data/gaff.prm openbabel/trunk/test/files/gaffresults.txt This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |