Skip to main content
U.S. flag

An official website of the United States government

Here’s how you know

Official government website icon

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

icon-https

Secure .gov websites use HTTPS
A lock ( Lock Locked padlock icon )or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

NIH: National Institute of Diabetes and Digestive and Kidney Diseases NIH: National Institute of Diabetes and Digestive and Kidney Diseases
bit Xplor-NIH VMD-XPLOR
pbsxplor.txt

Generate a PBS script and submit it as a PBS job using qsub.

pbsxplor: [option] where option is any of those listed under xplor -help, with the additional PBS-specific options below. By default, the output (log) file name prefix is the root name of the run script.

Options:

-f        - specify that the job is fault-tolerate - see man qsub.
-l <PBS job options>
-W <PBS -W conditionals>
-jobs_per_node <num> -
             manually specify how many parallel structure
             calculations will occur on all nodes. By default,
             this is automatically determined to be the number of
             cores present.
-max_procs - run at most this many total simultaneous Xplor-NIH
             jobs.
-nomail   - do not send emails at jobs start and stop
-toQsub <arg>   - pass the specified argument to qsub. Thos option
                  can be specified more than once.
-keep     - do not delete the automatically generated PBS script
-rsh      - specify the command to execute a remote command
-N <name> - specify PBS job name

Additional common options

  • Privacy Policy
  • Freedom of Information Act
  • Accessibility
  • Disclaimers
  • Copyright
  • Vulnerability Disclosure Policy
  • U.S. Department of Health and Human Services
  • National Institutes of Health