trajectory_esp_analysis_driver.py Command Help
Command: $SCHRODINGER/run trajectory_esp_analysis_gui_dir/trajectory_esp_analysis_driver.py
usage: $SCHRODINGER/run trajectory_esp_analysis_gui_dir/trajectory_esp_analysis_driver.py
[-h] -cms_file CMS_FILE -trj TRJ [-trj_min TRJ_MIN] [-trj_max TRJ_MAX]
[-trj_step TRJ_STEP] [-partial] [-bin_width (A)] [-axis {X,Y,Z}]
[-center_asl CENTER_ASL] [-mol_ids MOL_IDS]
[-rel_permittivity REL_PERMITTIVITY] [-HOST <hostname>] [-D]
[-JOBNAME JOBNAME]
Script to calculate charge density and electrostatic potential for a
trajectory Copyright Schrodinger, LLC. All rights reserved.
options:
-h, -help Show this help message and exit.
-cms_file CMS_FILE Input cms file (default: None)
-trj TRJ Directory of the trajectory (default: None)
-trj_min TRJ_MIN Minimum of trajectory frame to be analysed. (default:
None)
-trj_max TRJ_MAX Maximum of trajectory frame to be analysed. (default:
None)
-trj_step TRJ_STEP Use every n-th frame in the trajectory range. The
first and last frames in the range will always be
included. (default: None)
-partial Use partial charges instead of formal charges in the
calculation. (default: False)
-bin_width (A) The thickness of slices for binning and integration.
(default: 0.8)
-axis {X,Y,Z} The axis along which to calculate properties when the
interface is planar. Cannot be used with -mol_ids
flag. (default: None)
-center_asl CENTER_ASL
Center the trajectory on this ASL for planar
interface. (default: None)
-mol_ids MOL_IDS Comma separated molecule numbers, one from each
molecular species that constitute the micelle. Cannot
be used with -axis or -center_asl flags. (default:
None)
-rel_permittivity REL_PERMITTIVITY
Relative permittivity of the solvent. (default: 80)
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)