> But in mmff94s_oop.par file, the general parameter comes before the specific > parameter. > This makes the program counts the oop energy term twice.
Ooh, good catch! We've used the original Merck files, so I'm sure many implementations have the same problem. I'll fix that in SVN trunk now and the fix will go into 2.3.2. Obviously, all you'll need to do is edit the file yourself to have the fix. Thanks very much, -Geoff ------------------------------------------------------------------------------ Cloud Services Checklist: Pricing and Packaging Optimization This white paper is intended to serve as a reference, checklist and point of discussion for anyone considering optimizing the pricing and packaging model of a cloud services business. Read Now! http://www.accelacomm.com/jaw/sfnl/114/51491232/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
