schrodinger.application.desmond.msj_generator.unbinding_kinetics module

class schrodinger.application.desmond.msj_generator.unbinding_kinetics.UnbindingKineticsMsjGenerator(jobname: str, cd_params: Dict[str, object], **kwargs)

Bases: schrodinger.application.desmond.msj_generator.common.BaseMsjGenerator

WorkflowParamsCls

alias of schrodinger.application.desmond.msj_generator.workflow_params.UnbindingKineticsWorkflowParams

__init__(jobname: str, cd_params: Dict[str, object], **kwargs)

# TODO consider renaming cpus to gpus or more generic slots :param jobname: The jobname.

Parameters

cd_params – A dictionary with cpus set to the number of gpu slots to use, and ‘mps_factor` set to the number of processes per GPU.

write_main_msj() → str

write_md_msj() → str

write_ramd_msj() → str

write_unbind_msj() → str

generate_main_msj() → schrodinger.application.desmond.multisim.parser.Msj

generate_md_msj() → schrodinger.application.desmond.multisim.parser.Msj

generate_ramd_msj() → schrodinger.application.desmond.multisim.parser.Msj

generate_unbind_msj() → schrodinger.application.desmond.multisim.parser.Msj