On 25/06/15 18:50, Nicolas Cheron wrote: > Hello, > > I am wondering what is the status of GAFF in Open Babel? These two > pages http://openbabel.org/wiki/Category:Force_Fields and > http://openbabel.org/wiki/Molecular_mechanics does not mention it. > However I can perform geometry optimization with GAFF in Open Babel, > or look for atom types. > > Thus I was wondering if the implementation of GAFF is still > experimental or is it finished and not yet documented? It is working but the atomtyping is not correct entirely. My group will upload a patch to improve this shortly. > > Thank you > > Nicolas > > ------------------------------------------------------------------------------ > Monitor 25 network devices or servers for free with OpManager! > OpManager is web-based network management software that monitors > network devices and physical & virtual servers, alerts via email & sms > for fault. Monitor 25 devices for free with no restriction. Download now > http://ad.doubleclick.net/ddm/clk/292181274;119417398;o > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >
-- David van der Spoel, Ph.D., Professor of Biology Dept. of Cell & Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. sp...@xray.bmc.uu.se http://folding.bmc.uu.se ------------------------------------------------------------------------------ Monitor 25 network devices or servers for free with OpManager! OpManager is web-based network management software that monitors network devices and physical & virtual servers, alerts via email & sms for fault. Monitor 25 devices for free with no restriction. Download now http://ad.doubleclick.net/ddm/clk/292181274;119417398;o _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
