elastic_constants_driver2.py Command Help

Command: $SCHRODINGER/run elastic_constants_gui_dir/elastic_constants_driver2.py

usage: $SCHRODINGER/run elastic_constants_gui_dir/elastic_constants_driver2.py
       [-h] [-uniax_tens_n UNIAX_TENS_N] [-uniax_tens_e UNIAX_TENS_E]
       [-biax_tens_n BIAX_TENS_N] [-biax_tens_e BIAX_TENS_E]
       [-md_time MD_TIME] [-md_temp MD_TEMP] [-md_timestep MD_TIMESTEP]
       [-md_trj_int MD_TRJ_INT] [-md_enegrp_int MD_ENEGRP_INT]
       [-md_eneseq_int MD_ENESEQ_INT] [-seed SEED]
       [-save_trj_data {none,cms,trj}] [-md_umbrella] [-no_cms_ff_update]
       [-ptensor_avg PTENSOR_AVG]
       [-sim_protocol {brownie_minimization,molecular_dynamics}] [-icms ICMS]

Driver to compute elastic constants using stress method. Copyright
Schrodinger, LLC. All rights reserved.

options:
  -h, -help             Show this help message and exit.
  -uniax_tens_n UNIAX_TENS_N
                        Number of Uniaxial Tension minimizations to run +/-
                        the B0 box size. (default: 0)
  -uniax_tens_e UNIAX_TENS_E
                        Step size for modifying B0 box size in Uniaxial
                        Tension minimizations. (default: 0.0)
  -biax_tens_n BIAX_TENS_N
                        Number of Biaxial Tension minimizations to run +/- the
                        B0 box size. (default: 0)
  -biax_tens_e BIAX_TENS_E
                        Step size for modifying B0 box size in Biaxial Tension
                        minimizations. (default: 0.0)
  -md_time MD_TIME      MD time (in ns) of the simulation. (default: 1000.0)
  -md_temp MD_TEMP      Temperature (in K) of the simulations. (default:
                        300.0)
  -md_timestep MD_TIMESTEP
                        MD time step (in fs) of the simulations. (default:
                        2.0)
  -md_trj_int MD_TRJ_INT
                        MD trajectory recording interval (in ps). (default:
                        10.0)
  -md_enegrp_int MD_ENEGRP_INT
                        MD energy group recording interval (in ps). (default:
                        1.0)
  -md_eneseq_int MD_ENESEQ_INT
                        MD energy recording interval (in ps). (default: 0.1)
  -seed SEED            Seed for random number generator. (default: 1234)
  -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)
  -md_umbrella          Run desmond subjobs on the driver host. (default:
                        False)
  -no_cms_ff_update     Do not update the force field of an input CMS file to
                        the current version. (default: False)
  -ptensor_avg PTENSOR_AVG
                        Percent from the the total trajectory to use when
                        computing pressure tensor. (default: 20)
  -sim_protocol {brownie_minimization,molecular_dynamics}
                        Choose a simulation protocol for relaxation:
                        brownie_minimization, molecular_dynamics. (default:
                        molecular_dynamics)
  -icms ICMS            Input .cms file. (default: None)