trajectory_density_analysis_driver.py Command Help
Command: $SCHRODINGER/run trajectory_density_analysis_gui_dir/trajectory_density_analysis_driver.py
usage: $SCHRODINGER/run trajectory_density_analysis_gui_dir/trajectory_density_analysis_driver.py
[-h] -cms_file CMS_FILE -trj TRJ [-trj_min TRJ_MIN] [-trj_max TRJ_MAX]
[-trj_step TRJ_STEP] [-asl ASL] [-name NAME] [-center_asl CENTER_ASL]
[-resolution RESOLUTION] [-isosurf ISOSURF] [-HOST <hostname>] [-D]
[-VIEWNAME <viewname>] [-JOBNAME JOBNAME]
Script to calculate density profile in 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)
-asl ASL ASL of the selection for which density has to be
calculated. (default: None)
-name NAME Name associated with each ASL selection. If no names
are passed then ASL selection string is considered to
be the name. The number of names should be equal to
number of ASL selections.for which density has to be
calculated. (default: None)
-center_asl CENTER_ASL
Center the trajectory to this ASL. If not provided
trajectory will not be centered to any atom. (default:
None)
-resolution RESOLUTION
Custom slice thickness. If not specified the best bin
width will be selected for the atom selection with
smallest number of atoms. (default: None)
-isosurf ISOSURF Calculate density isosurface. (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)
-VIEWNAME <viewname> Specifies viewname used in job filtering in maestro.
(default: False)
-JOBNAME JOBNAME Provide an explicit name for the job. (default: None)