Pittsburgh Supercomputing Center 

Advancing the state-of-the-art in high-performance computing,
communications and data analytics.

TINKER Examples

For Blacklight

Download example files here

Example files include:

  • tinker.pbs, thejob script
  • anion.xyz, input coordinates file
  • anion.key, input keyword parameter file
  • anion,dat, input file
  • anion.dyn, output file, contains values to restart a computation
  • tinker.out, standard output and error for the job