enumerate_disordered_systems_driver.py Command Help

Command: $SCHRODINGER/run enumerate_disordered_systems_gui_dir/enumerate_disordered_systems_driver.py

usage: $SCHRODINGER/run enumerate_disordered_systems_gui_dir/enumerate_disordered_systems_driver.py
       [-h] [-molecules NUMBER_OF_MOLECULES] [-composition RATIO]
       [-forcefield FORCE_FIELD] [-seed SEED] [-pack] [-no_system]
       input_file_a input_file_b output_zip_file

Driver script that enumerates disordered systems. Copyright Schrodinger, LLC.
All rights reserved.

positional arguments:
  input_file_a          Input file for the A group. A disordered system will
                        be created for each structure in A with each structure
                        in B.
  input_file_b          Input file for the B group. A disordered system will
                        be created for each structure in A with each structure
                        in B.
  output_zip_file       Output filename. Must end in .zip. Each system created
                        will be included in the .zip file.

options:
  -h, -help             Show this help message and exit.
  -molecules NUMBER_OF_MOLECULES
                        Number of molecules to place in the cell. Numbers
                        other than perfect cubes will result in unpopulated
                        gridpoints. The default is 64. (default: 64)
  -composition RATIO    Ratio of A:B molecules in the final cell. Must work
                        out with the number of molecules to provide integer
                        numbers of molecules of each type. Both numbers in the
                        ratio must be positive integers. Default is 1:1
                        (default: 1:1)
  -forcefield FORCE_FIELD, -f FORCE_FIELD
                        Force field to specify in Disorder system Builder,
                        default is OPLS_2005. Valid force fields are
                        OPLS_2005, S-OPLS and SPFF (default: OPLS_2005)
  -seed SEED            The random seed to use at the start of each system.
                        Using this parameter will result in all systems having
                        A and B molecules starting at the same positions and
                        with the same rotations. The steric pack that follows
                        (see -pack) may result in differing positions based on
                        the size differences of the components. (default:
                        1234)
  -pack                 Perform a steric pack of the molecules in the system
                        towards the center. (default: False)
  -no_system            Do not run the system builder on the cell. The default
                        is to run the builder. (default: False)