Bugs item #3604789, was opened at 2013-02-14 19:16 Message generated for change (Comment added) made by molv You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=3604789&group_id=23629
Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: File Input/Output Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: Martin Olveyra (molv) Assigned to: Bob Hanson (hansonr) Summary: Cannot load MEP data from .cube file with last version Initial Comment: Example: http://dl.dropbox.com/u/12683952/jmol/L-proline_7_-0.570000.cube Open this file with the last version of jmol (13.0.10, i saw that there is a 13.0.12 but don't see fix in change log), and in console type: $ isosurface ID "isosurface1" vanderWaals 100% color "bgyor" range all mep error message: script ERROR: No partial charges were read from the file; Jmol needs these to render the MEP data. i don't have problem with my previous version of jmol (version 10). ---------------------------------------------------------------------- >Comment By: Martin Olveyra (molv) Date: 2013-02-14 20:55 Message: More details: The file was generated with obprobe over the .mol file http://dl.dropbox.com/u/12683952/jmol/L-proline.mol using the command obprobe 7 -0.57 L-proline.mol which generates a cube file with charge data that i was able to read in jmol version 10 ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2013-02-14 20:25 Message: That's quite curious, because Jmol to my knowledge has never automatically read any cube data as MEP data. "version 10" covers a lot of territory, though, so I suppose it's possible. MEP data requires charges, and this file has no charge data. I can map it to VDW, but not using MEP, just using "", and it is not very clear that is showing me an electron potential. The numbers are huge, even quite far from the molecule -- 64.56, 1991.7. What could this be? ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=3604789&group_id=23629 ------------------------------------------------------------------------------ Free Next-Gen Firewall Hardware Offer Buy your Sophos next-gen firewall before the end March 2013 and get the hardware for free! Learn more. http://p.sf.net/sfu/sophos-d2d-feb _______________________________________________ Jmol-developers mailing list Jmol-developers@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-developers
