Bugs item #2959843, was opened at 2010-02-26 22:16 Message generated for change (Tracker Item Submitted) made by aherraez You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=2959843&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: None Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: Angel Herraez (aherraez) Assigned to: Nobody/Anonymous (nobody) Summary: water is not solvent Initial Comment: I was trying to update the definition of "solvent" and "water" and I found this in 11.9.25: This is the test file (XYZ format): ----------------- 3 some name O 0.6236923 -10.35712 -6.541425 T 1.089779 -9.90739 -5.792108 D 0.1222496 -9.632477 -6.993528 ----------------- and this is what Jmol says: $ select water 3 atoms selected # OK $ select solvent 0 atoms selected # BAD $ select ions 3 atoms selected # BAD, ions should be "solvent and not water" -classic meaning-, or at least the PO4 and SO4 group IDs The same happens with a plain O, H, H file -so it's not a problem with D or T ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=2959843&group_id=23629 ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
