schrodinger.application.desmond.starter.generator.lambda_dynamics module¶

class schrodinger.application.desmond.starter.generator.lambda_dynamics.JobPreparedFiles(main_msj_fname: str, md_msj_fname: str, md_cfg_fname: str)¶

Bases: object

main_msj_fname: str¶

md_msj_fname: str¶

md_cfg_fname: str¶

__init__(main_msj_fname: str, md_msj_fname: str, md_cfg_fname: str) → None¶

schrodinger.application.desmond.starter.generator.lambda_dynamics.generate(args: schrodinger.application.desmond.starter.ui.lambda_dynamics.Args) → List[str]¶

Generate the files and command line to run multisim for the Lambda Dynamics workflow.

Parameters: args – Object with input arguments.
Returns: Command line to launch multisim