Bugs item #3307357, was opened at 2011-05-25 10:43 Message generated for change (Tracker Item Submitted) made by atxarre You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=835077&aid=3307357&group_id=165310
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: Emilio Meaurio (atxarre) Assigned to: Nobody/Anonymous (nobody) Summary: Rotor searchs do not find ester groups in CIS conformation Initial Comment: Ester group -CO-O- exists in two conformations CIS and TRANS. However Avogadro only finds the TRANS conformation. The simplest exaple is Methyl Acetate (CH3-CO-O-CH3). In this molecule, only the central bond is rotatable. When a systematic rotor search is performed, Avogadro only finds conformers with the central bond in TRANS conformation (dihedral angle 180) but not those in the CIS conformation (angle 0). This also happens if you perform a random rotor serach of a large number of conformers, for example 1000. It also happens with other molecules containing ester groups I have worked with. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=835077&aid=3307357&group_id=165310 ------------------------------------------------------------------------------ vRanger cuts backup time in half-while increasing security. With the market-leading solution for virtual backup and recovery, you get blazing-fast, flexible, and affordable data protection. Download your free trial now. http://p.sf.net/sfu/quest-d2dcopy1 _______________________________________________ Avogadro-devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
