[phenixbb] problem with alternate conformations
georgep at rice.edu
Wed Jul 10 11:15:35 PDT 2013
I am trying to adapt my old CNS scripts to to multiple conformer refinements in Phenix, i.e. up to 20 copies of each entire chain.
I seem to be OK with up to three copies of the whole chain, but when I try four or more I seem to be in an infinite loop in the 'reduce' phase of a refinement.
3 copies runs in less than hour, even with torsion simulated annealing, with four even overnight the program just runs 'reduce for hours and hours'. This
happens on the standard release and development version 1422.
Is there some way to turn off hydrogens as a work around? Test files available on request. : )
Thanks for any help!
George N. Phillips, Jr.
Ralph and Dorothy Looney Professor
Department of Biochemistry and Cell Biology
Rice University, MS140
6100 Main Street
Houston, Texas 77005-1892
Office: +1 713.348.6951
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