[phenixbb] Ensemble refinement?

Joseph Noel noel at salk.edu
Thu Aug 8 15:38:19 PDT 2013

Is anyone having issues executing ensemble refinement in Phenix? I've tried several times now to run things and it always crashes without returning any maps and just returning a set of large PDB files such as: "TEAS-W273E-FPP-A_ensemble_0.6.pdb, TEAS-W273E-FPP-A_ensemble_0.8.pdb, TEAS-W273E-FPP-A_ensemble_0.9.pdb and TEAS-W273E-FPP-A_ensemble_0.1.pdb". The log file always ends with: 

" Time building chain proxies: 3.01, per 1000 atoms: 0.35
  Number of scatterers: 8638
  At special positions: 0
  Unit cell: (125.75, 125.75, 120.07, 90, 90, 90)
  Space group: P 41 21 2 (No. 92)
  Number of sites at special positions: 0
  Number of scattering types: 7
    Type  Number    sf(0)
     S       19     16.00
     P        2     15.00
     Mg2+     3     10.00
     O      835      8.00
     N      717      7.00
     C     2765      6.00
     H     4297      1.00
    sf(0) = scattering factor at diffraction angle 0.


I only entering a single chain with solvent and ions and hydrogens. All of the other parameters from the GUI are kept the same.

Any suggestions or comments would be much appreciated.

Joseph P. Noel, Ph.D.
Arthur and Julie Woodrow Chair
Investigator, Howard Hughes Medical Institute
Professor, The Jack H. Skirball Center for Chemical Biology and Proteomics
The Salk Institute for Biological Studies
10010 North Torrey Pines Road
La Jolla, CA  92037 USA

Phone: (858) 453-4100 extension 1442
Cell: (858) 349-4700
Fax: (858) 597-0855
E-mail: noel at salk.edu

Publications & Citations: http://scholar.google.com/citations?user=xiL1lscAAAAJ

Homepage Salk: http://www.salk.edu/faculty/noel.html
Homepage HHMI: http://hhmi.org/research/investigators/noel.html

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