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XPLOR-NIH

XPLOR-NIH

Current version: 3.7
Download. Documentation. FAQ. Support. Training.

Xplor-NIH versions 3.0 and later are based on Python3. Scripts in the eginput subdirectory have been updated to work with this version. Old user scripts should be *mostly* compatible with the new version, the primary cause for problems being the print statement, which is now a function requiring parentheses. So print "value" should now be print("value") .

New in this release:

  • PASD facility for automatic assignment:
    • Enhanced and optimized the initMatch stage.
    • Better handling of inter-molecular restraints.
    • Added reference documentation.
  • Many bug fixes, documentation improvements, optimizations and other additions. Please see the changelog.

XPLOR-NIH is a structure determination program which builds on the X-PLOR program, including additional tools developed at the NIH. These tools include functionality for the following:
  • 3J couplings
  • 1J couplings
  • 13C shifts
  • 1H shifts
  • T1/T2
  • dipolar couplings
  • radius of gyration
  • CSA
  • solution X-ray and neutron scattering
  • refinement using paramagnetic relaxation enhancement spectroscopy
  • conformational database torsion angle potentials
  • database base-base positioning potentials for DNA
  • interface to the NMR graphics package VMD-XPLOR, downloadable separately.
  • embedded Python and TCL interpreters.
  • addition of Generalized Born code from Tom Simonson .
  • support for computing swarms of structures in parallel using multiple computers.
  • paramagnetic relaxation enhancement module (Python interface) based on the modified Solomon-Bloembergen equation and multiple structure representation for paramagnetic groups. This module contributed by Junji Iwahara. Please contact him at iwahara-at-helix.nih.gov(replace -at- with a @) for further information.
  • The PASD/Marvin facility for automatic NOE assignment.
  • the PARArestraints module for including paramagnetism-based NMR restraints in refinement.
  • the bin/seq2psf script to generate psf file from sequence.
  • includes the isac code for floating RDC alignment tensor.
      H.J. Sass, G. Musco, S.J. Stahl, P.T. Wingfield and S.Grzesiek, J. Biomol. NMR 21: 275-280 (2001).
  • merged hbdb code from A. Grishaev. An empirical pseudo-potential that encodes for the relative arrangement of two protein peptidyl units linked by a backbone-backbone hydrogen bond.
  • a new CSA potential in the Python interface.
  • Removed arbitrary limits on all PSF parameters. Xplor-NIH startup size has been reduced by about 25MB, and it will handle systems as large as your computer's memory will allow.

XPLOR-NIH also includes an new internal variable module (IVM) which allows one to perform efficient molecular dynamics and minimizations using internal coordinates, such as torsion angles. The IVM permits one to do combined torsion angle/rigid body dynamics, torsion angle/cartesian coordinate dynamics, etc. We have found that a 6th order predictory-corrector integrator utilizing a time-varying, automatically time step size provides large computational advantages over the other X-PLOR dynamics engines.

Authors of the NIH extensions:

G. Marius Clore , Guillermo Bermejo, , John Kuszewski, Charles D. Schwieters, and Nico Tjandra

When publishing work which utilizes Xplor-NIH, please cite:

    C.D. Schwieters, J.J. Kuszewski, N. Tjandra and G.M. Clore, "The Xplor-NIH NMR Molecular Structure Determination Package," J. Magn. Res., 160, 66-74 (2003).
    C.D. Schwieters, J.J. Kuszewski, and G.M. Clore, "Using Xplor-NIH for NMR molecular structure determination," Progr. NMR Spectroscopy 48, 47-62 (2006).
Other relevant references are listed here . Please cite all appropriate references.

Documentation

Please see the documentation page. Here is a frequently asked questions page: FAQ.

Support

For questions about this package, please use the Xplor-NIH mailing list by sending a message to xplor-nih@list.nih.gov. Archives of answered questions can be found here .

Availability

To download XPLOR-NIH binary packages or source code, please click here . Instructions for installation of these packages can be found here. The following are available:
  • executables for multiple Unix platforms.
  • various useful parameter and topology files for proteins, dna and dipolar couplings.
  • the various databases.
  • some examples using most of the refinement tools, IVM torsion angle dynamics, etc. Additional examples are available here .
To be notified when new versions of XPLOR-NIH are released, subscribe to the Xplor-NIH-announce mailing list.

To obtain the source code of XPLOR-NIH please contact either

Charles Schwieters (Charles.Schwieters@nih.gov)
or
Marius Clore (mariusc@intra.niddk.nih.gov)


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