Announcement: New version of X-PLOR

Dr. John Badger jb at MSI.COM
Thu Apr 16 11:19:32 EST 1998


Dear All,

 Many of you are wondering what is happening with the
 future development of X-PLOR.

 A new version of the X-PLOR software - X-PLOR 98.0 - will
 soon be available from Molecular Simulations Inc. 

 This version contains

 (1) Maximum likelihood targets (amplitude, intensity and 
  phase probability) for macromolecular refinement.

 (2) Andersen thermal coupling for temperature control during
  simulated annealing refinement.

 (3) New utility program for converting reflection data to X-PLOR 
  format.

 (4) Validated scripts for torsion angle refinement with
 NMR distance restraints and optimized TAD algorithm (20%
 faster for these protocols on a 120 amino acid model).

 (5) Very fast new code for direct NOE refinement.

 (6) ARIA methodology for NMR structure determination using
  ambiguous restraints.

  Graphical user interfaces to X-PLOR 98.0 are provided in
  InsightII/Xsight, InsightII/NMR_Refine and Felix.


  More details on X-PLOR 98.0 may be found in our abstract for the 
  upcoming ACA meeting.

  This version of X-PLOR is a result of in-house development
  and our collaborators (R.Read/R.Pannu, M.Nilges). We are
  currently in the final testing and documentation
  phase of development - we hope that distribution CD's will
  be available late May.

  We are also beginning to plan the X-PLOR release after this one.
  This subsequent release is expected to include further new
  technologies from the in-house development group and 
  external collaborators.  

  John Badger

  Product Development Manager, Macromolecular Crystallography
  Molecular Simulations Inc.



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