On 26/06/15 01:07, Nicolas Cheron wrote: > Thank you. Since the atomtyping is not correct, does it mean that the > calculated energies and optimized geometries are fundamentally wrong? > Or are the errors small enough for the energies to be valid? > Nicolas It will not replace a Nitrogen by an Oxygen but it could be quite wrong. In addition I have no idea how partial charges are computed. > > 2015-06-25 14:37 GMT-04:00 David van der Spoel <sp...@xray.bmc.uu.se>: >> 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
-- 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
