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

(DESMOND-12822)

__init__(chkpt_file: str, mtd_reports: bool, residence_time_cutoff: float = 1000000000000.0)

Parameters

• chkpt_file – Multisim checkpoint filenames from the master stage

• mtd_reports – Generate PNG reports with detail mtd subjob analysis

property exec_dir

run()

Run the cleanup workflow.

print_results()

Print formatted results to the log file.

read_archive_data()

Extract files from tgz archives

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

schrodinger.application.desmond.kinetics.mtd_cleanup.main(cmdline=None)