Biowulf High Performance Computing at the NIH
Xplor-NIH on Biowulf

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:

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.

Documentation
Important Notes

Batch job
Most jobs should be run as batch jobs.
 
[user@biowulf ~]$ slurmXplor -py -ntasks < num > [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