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.
