surfactant_tilt_driver.py Command Help
Command: $SCHRODINGER/run surfactant_tilt_gui_dir/surfactant_tilt_driver.py
usage: $SCHRODINGER/run surfactant_tilt_gui_dir/surfactant_tilt_driver.py
[-h] -cms_file CMS_FILE -trj TRJ [-trj_min TRJ_MIN] [-trj_max TRJ_MAX]
[-trj_step TRJ_STEP] -normal NORMAL -tail TAIL -head HEAD
[-sel_type {formula,mol,chiral_mol,poly_mol,poly_chiral_mol,formula_res,res,chiral_res}]
[-HOST <hostname>] [-D] [-SAVE] [-VIEWNAME <viewname>]
[-JOBNAME JOBNAME]
Script to calculate structure factor from 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)
-normal NORMAL Normal vector of the plane. For example for XY plane
argument will be 0,0,1 (default: None)
-tail TAIL List of tail (hydrophilic) atom indexes of a molecule.
Equivalent atoms from other molecules will be used to
calculate the vector. (default: None)
-head HEAD List of head (hydrophobic) atom indexes of a molecule.
Equivalent atoms from other molecules will be used to
calculate the vector. (default: None)
-sel_type {formula,mol,chiral_mol,poly_mol,poly_chiral_mol,formula_res,res,chiral_res}
Type of grouping to be done for passed to select the
surfactant type. (default: formula)
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)
-SAVE Return zip archive of job directory at job completion.
(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)