pro_titration_curve.py Command Help

Command: $SCHRODINGER/run -FROM psp pro_titration_curve.py

usage: pro_titration_curve.py [-h] [-pHstart PHSTART] [-pHend PHEND]
                              [-pHstep PHSTEP] [-asl ASL]
                              [-ignore_rest_charge IGNORE_REST_CHARGE] [-v]
                              [-jobname JOBNAME] [-HOST <hostname>] [-WAIT]
                              [-D] [-NOJOBID] [-NOLAUNCH]
                              ctfile

positional arguments:
  ctfile                name of the structure input file.

options:
  -h, --help            show this help message and exit
  -pHstart PHSTART, -PHSTART PHSTART
                        lower bound of the pH scan
  -pHend PHEND, -PHEND PHEND
                        upper bound of the pH scan
  -pHstep PHSTEP, -PHSTEP PHSTEP
                        increment pH value applied during the scan
  -asl ASL              specify the region the titration scan should be
                        applied to
  -ignore_rest_charge IGNORE_REST_CHARGE
                        constititutive charges outside the titratable groups
                        do not affect the pI calculations
  -v                    show program's version number and exit
  -jobname JOBNAME, -JOBNAME JOBNAME, -j JOBNAME
                        Set the base name of outputs

Job Control Options:
  -HOST <hostname>      Run job remotely on the indicated host entry.
  -WAIT                 Do not return a prompt until the job completes.
  -D, -DEBUG            Show details of Job Control operation.
  -NOJOBID              Run the job directly, without Job Control layer.

Standard Options:
  -NOLAUNCH             Set up subjob inputs, but don't run the jobs.