Feature Requests item #2998160, was opened at 2010-05-07 17:21 Message generated for change (Tracker Item Submitted) made by annulen You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428743&aid=2998160&group_id=40728
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: API Group: 2.3 Status: Open Resolution: None Priority: 5 Private: No Submitted By: Konstantin Tokarev (annulen) Assigned to: Nobody/Anonymous (nobody) Summary: Improve conformer-related API Initial Comment: Currently, "conformers" in OB can be: a) list of real conformers; b) list of geometry optimization steps; c) if relaxed scan is performed, sequential compozition of lists of all geometry optimization steps. However, it would be useful to distinguish a) and b) (e.g., in latter case conversion to Hartree units are more desirable in external application, in former - not). Case "c" also needs to be distinguished - minimums of every optimization cycle are "real" conformers in a) sense, and lists of every optimization need to be separated to simplify life of users ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428743&aid=2998160&group_id=40728 ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
