desorption_enumeration_driver.py Command Help

Command: $SCHRODINGER/run desorption_enumeration_gui_dir/desorption_enumeration_driver.py

usage: $SCHRODINGER/run desorption_enumeration_gui_dir/desorption_enumeration_driver.py
       [-h] [-implicit_H] -gas GAS [-dissociate] [-HOST <hostname>] [-D]
       [-JOBNAME JOBNAME]
       input_file

Enumerate adsorbate-substrate desorption Copyright Schrodinger, LLC. All
rights reserved.

positional arguments:
  input_file        Structure with gas adsorbed on substrate as input file.

options:
  -h, -help         Show this help message and exit.
  -implicit_H       Ignore hydrogen atoms when searching for gas molecules.
                    This can dramatically reduce the search time for gas
                    molecules with many symmetrically identical hydrogen
                    atoms, but is not recommended for structures that adsorb
                    through hydrogen atoms. (default: False)
  -gas GAS          Gas structure input file (default: None)
  -dissociate       Perform dissociative desorption. (default: False)

Job Control Options:
  -HOST <hostname>  Run job remotely on the indicated host entry. (default:
                    localhost)
  -D, -DEBUG        Show details of Job Control operation. (default: False)
  -JOBNAME JOBNAME  Provide an explicit name for the job. (default: None)