Hi Jianghai, you need to fix the jumping atoms before doing the refinement. Lets say you want to fix all chloride ions, it would look like this:
# morph without refinement rigimol.morph("rin", "rout", refinement=0, async=0) # get rid of the default movie cmd.mstop() cmd.frame(1) cmd.mset() # fix chlorides and run refinement cmd.flag("fix", "elem CL") rigimol.refine(5, "rout") Hope that helps. Cheers, Thomas On Mar 7, 2013, at 8:28 AM, Jianghai Zhu <j...@idi.harvard.edu> wrote: > Hi, > > If I turn on the refinement option in morph, the non-covalently bonded atoms > like metals and waters are moving around a lot. However, if I turn off the > refinement, there are some distortions in my protein. Is there a way to make > the non-covalently bonded atoms just move along the transition path? > > Thanks. > > --Jianghai -- Thomas Holder PyMOL Developer Schrödinger Contractor ------------------------------------------------------------------------------ Symantec Endpoint Protection 12 positioned as A LEADER in The Forrester Wave(TM): Endpoint Security, Q1 2013 and "remains a good choice" in the endpoint security space. For insight on selecting the right partner to tackle endpoint security challenges, access the full report. http://p.sf.net/sfu/symantec-dev2dev _______________________________________________ PyMOL-users mailing list (PyMOL-users@lists.sourceforge.net) Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net