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. > > What I *really* need is to create a wiki table with data types, and file > format (particularly QM) support levels. Thanks for the reminder, I'll add > that to my task manager. > > Hope that helps, > -Geoff > Quadrupoles are done, polarizability tensor is next, then ESP data points, then I guess it would be good to submit a patch for others to check.
Do I need to provide some example/test files? -- 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
