Thank you for your reply. You are right. The atoms type in open babel are not match exactly with opls-aa. Like your suggestion, first I want to approximately match the atom type using openbabel, and then using SMARTS to define more exact atom type in a table.
Parden for my poor English. Recards Hugh -- View this message in context: http://forums.openbabel.org/How-do-I-know-what-s-mean-of-atom-type-tp3777821p3777836.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
