XPLOR-NIH is a structure determination program which builds on the X-PLOR v 3.851 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
• 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.

References:

XPLOR was developed at Yale University, and the NIH extensions were developed by G. Marius Clore, John Kuszewski, Charles D. Schwieters, and Nico Tjandra at the NIH.

• XPLOR-NIH web site, including tools for use at NIH

• Xplor Manual

• Module Name: Xplor-NIH (see the modules page for more information)
• Additional environment variables set: XPLOR_NIH_TOPPAR = location of topology/parameter files for that version
• Xplor-NIH requires the usual set of Xplor input files -- coordinates, xplor input files, topology/parameter files. The 'standard' files are in $XPLOR_NIH_TOPPAR, the envronment variable that is set when the module is loaded.
• To run a job on Biowulf, please use the slurmXplor helper.
• Sometimes a large Xplor-NIH slurm job will hang at startup time. In this case, try adding the option -startup_delay 1 to the command-line.

 
[user@biowulf ~]$ slurmXplor -py -ntasks  num -partition partitionName [options] script.py

where num is the number of processes to run and options are any option to the xplor command. It is also possible to specify arbitrary sbatch options. For details please see

 

[user@biowulf ~]$ slurmXplor -help