md_descriptors_driver.py Command Help

Command: $SCHRODINGER/run md_descriptors_gui_dir/md_descriptors_driver.py

usage: $SCHRODINGER/run md_descriptors_gui_dir/md_descriptors_driver.py
       [-h] [-csv FILE_NAME] [-max_atoms NUM] [-md_temp MD_TEMP]
       [-md_press MD_PRESS] [-save_trj_data {none,cms,trj}]
       [-cpu_host HOSTNAME:X] [-gpu_host HOSTNAME:X] [-HOST <hostname>] [-D]
       [-JOBNAME JOBNAME]
       input_file

Script to generate MD descriptors for structures Copyright Schrodinger, LLC.
All rights reserved.

positional arguments:
  input_file            Input structure file name

options:
  -h, -help             Show this help message and exit.
  -csv FILE_NAME        If provided, data from this file will be added to the
                        output csv file. Structures in the input file must
                        have a s_matsci_Formulation_ID property that matches
                        an ID column in the csv in order to add the input
                        data. (default: None)
  -max_atoms NUM        Maximum number of atoms for the disordered system.
                        Default: 8000 (default: 8000)
  -md_temp MD_TEMP      Temperature (in K) of the simulations. (default:
                        300.0)
  -md_press MD_PRESS    Pressure (in bar) of the simulations. (default:
                        1.01325)
  -save_trj_data {none,cms,trj}
                        Specify whether intermediate CMS or trajectory files
                        be included with the job output. Choices are none
                        (save no files), cms (save .cms files) and trj (save
                        .cms and trajectory files). Default is none. (default:
                        none)
  -cpu_host HOSTNAME:X  Specify the host, HOSTNAME, for CPU subjobs and the
                        number of allowed simultaneous CPU subjobs, X
                        (default: localhost:1)
  -gpu_host HOSTNAME:X  Specify the host, HOSTNAME, for GPU subjobs and the
                        number of allowed simultaneous GPU subjobs, X
                        (default: localhost:1)

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)