schrodinger.application.desmond.kinetics.mtd_cleanup module

Unbinding Kinetics Cleanup workflow for infrequent MtD subjobs. Generate reports and copy one subjob cms/xtc that best matches the predicted tau.

class schrodinger.application.desmond.kinetics.mtd_cleanup.CleanUp(chkpt_file: str, mtd_reports: bool, residence_time_cutoff: float = 1000000000000.0)

Bases: object

Class for cleaning up unbinding kinetics mtd subjobs.

TODO: Return the traj for the subjob closes to the predicted value


__init__(chkpt_file: str, mtd_reports: bool, residence_time_cutoff: float = 1000000000000.0)
  • chkpt_file – Multisim checkpoint filenames from the master stage

  • mtd_reports – Generate PNG reports with detail mtd subjob analysis

property exec_dir

Run the cleanup workflow.


Print formatted results to the log file.


Extract files from tgz archives

schrodinger.application.desmond.kinetics.mtd_cleanup.parse_cmd(cmdline: List[str]) argparse.Namespace