schrodinger.application.desmond.msj_generator.mxmd module¶
- class schrodinger.application.desmond.msj_generator.mxmd.MixedSolventMsjGenerator(jobname: str, cd_params: Dict[str, object], builder_params: Dict[str, object], **kwargs)¶
Bases:
schrodinger.application.desmond.msj_generator.common.BaseMsjGenerator
- WorkflowParamsCls¶
alias of
schrodinger.application.desmond.msj_generator.workflow_params.MixedSolventWorkflowParams
- __init__(jobname: str, cd_params: Dict[str, object], builder_params: Dict[str, object], **kwargs)¶
# TODO consider renaming
cpus
togpus
or more genericslots
: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 ¶
- generate_main_msj() schrodinger.application.desmond.multisim.parser.Msj ¶
- generate_subjob_msj() List[schrodinger.utils.sea.sea.Map] ¶