On 2012-11-12 21:43, Geoff Hutchison wrote: >> I just noticed that multipoles higher than dipole are not read in from >> Gaussian log files, and neither are ESP points! > > These are relatively new data. I added the support (e.g., quadrupoles) in the > core library, but not complete implementations. > > So yes, if you're willing to add support, people will use it. ESP, you > probably want to add as an OBGridData type. > In fact OBGridData will not work, since not all the points are on a regular grid. I'd rather need a vector of
double x,y,z,potential; -- 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 your physical, virtual and cloud infrastructure from a single web console. Get in-depth insight into apps, servers, databases, vmware, SAP, cloud infrastructure, etc. Download 30-day Free Trial. Pricing starts from $795 for 25 servers or applications! http://p.sf.net/sfu/zoho_dev2dev_nov _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
