I think you give a very good suggestion. I should define my own atom type. There are much more work if if match the atom type between openbabel and opls-aa. I only need to define the atom type in http://towhee.sourceforge.net/forcefields/oplsaa.html and then use SMARTS to match more atom.
Very thanks Hugh -- View this message in context: http://forums.openbabel.org/How-do-I-know-what-s-mean-of-atom-type-tp3777821p3777845.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Special Offer -- Download ArcSight Logger for FREE! Finally, a world-class log management solution at an even better price-free! And you'll get a free "Love Thy Logs" t-shirt when you download Logger. Secure your free ArcSight Logger TODAY! http://p.sf.net/sfu/arcsisghtdev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
