Information for X-PLOR/bionet.software.x-plor

USENET newsgroup name: 		bionet.software.x-plor

Mailing list name: 		X-PLOR

E-mail posting address:		x-plor@net.bio.net

Discussion leader:

Axel T. Brunger
Howard Hughes Medical Institute and
Dept. of Molecular Biophysics and Biochemistry
Yale University
P.O. Box 208114
266 Whitney Avenue
Bass Center for Molecular and Structural Biology (BCMSB)
New Haven
CT 06520-8114

PHONE number: (203)-432-6143
FAX number: (203)-432-6946
Internet:  brunger@laplace.csb.yale.edu


Newsgroup charter:

X-PLOR is a forum for all those interested in using the program X-PLOR
for three dimensional structure determination of macromolecules using
X-ray Crystallography and Nuclear Magnetic Resonance Spectroscopy
(NMR).  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.  But it also stands
for exploration of modern concepts of structured programming in
macromolecular simulation.

X-PLOR's main focus is the three-dimensional structure determination
of macromolecules using crystallographic diffraction or nuclear
magnetic resonance (NMR) data. The program is based on an energy
function approach: arbitrary combinations of empirical, geometric and
effective energy terms describing experimental data may be used. The
combined energy function can be minimized by a variety of gradient
descent, simulated annealing, and conformational search procedures.
X-PLOR was the first program to combine X-ray crystallographic
diffraction data and molecular dynamics for refinement. Since then the
program has undergone extensive development, and the focus has shifted
>From refinement to structure determination. Major features of
computational X-ray crystallography and solution NMR-spectroscopy have
been included. Ongoing development of X-PLOR is aimed at providing a
comprehensive system for all computational aspects of macromolecular
structure determination.  A new release of the program is scheduled
for late 1995.

X-PLOR is more than a program: it is a macromolecular language. This
flexible language allows the user to experiment with new ideas without
being restricted to standard or hard-wired protocols. X-PLOR was
designed to provide user friendliness, machine portability, and highly
efficient algorithms for modern computers.

The program has been implemented on nearly all modern computer types
including vectorizing supercomputers. Furthermore, planning for a
general parallel version of X-PLOR has begun. Since the program has
been written in standard FORTRAN-77, it is usually straightforward to
implement the program on a new machine.  X-PLOR is currently used by
several thousand researchers in over 800 laboratories worldwide.

I propose the formation of a newsgroup called
"X-PLOR/bionet.software.x-plor" to continue dialogue between
scientists whose interests comprise the following:

*** reports of new developments and applications with X-PLOR

*** posting of frequently-asked questions and answers

*** reports of bugs and work-arounds

*** interchange of ideas for using X-PLOR

*** general discussion of issues relating to computational crystallography and
    solution NMR


Formation of a newsgroup will provide:

*** a forum for discussion of new ideas and recent developments for future
    versions of X-PLOR

*** a source of information for both novice and experienced participants.

*** bulletin board for announcements of bugs and new features.

*** means for initiating collaboration among participants.

*** a repository of practical advice and other information, including advances
    in relevant methodology.

The newsgroup is unmoderated.