xplor

Citation from the manual

"X-PLOR is a program system for computational structural biology. X-PLOR stands for exploration of conformational space of macromolecules restrained to regions allowed by combinations of empirical energy functions and experimental data."

It may be used for solving the crystallographic phase problem using molecular replacement and for crystallographic refinement by simulated annealing or by conventional conjugate gradient minimization.

This is a typical shell script used to run a Xplor calculation:

-----------------------------------------
#
source /software/xplor/sgi/ulogin.com
cd ~/xplor
xplor generate.out
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The directory /software/xplor/tutorial contains example input files for the different applications stated in the manual.

Some relevant literature:

Bruenger, A. T., Krukowski, A., and Erikson, J. (1990). "Slow-Cooling Protocols for Crystallographic Refinement by Simulated Annealing", Acta Cryst. A46, 585-593

Bruenger, A. T. (1990). "Extension of Molecular Replacement: A New Search Strategy based on Patterson Correlation Refinement", Acta Cryst. A46, 46-57

Bruenger, A. T. (1993). "Assessment of Phase Accuracy by Cross Validation: The Free R Value. Methods and Applications.", Acta Cryst. D49, 24-36

Karsten Theis, 27.4.93

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Burkhard Kirste, 1993/06/07