schrodinger.application.desmond.msj_generator.fep.absolute_binding module

class schrodinger.application.desmond.msj_generator.fep.absolute_binding.AbsoluteBindingMsjGenerator(jobname: str, cd_params: Dict[str, object], **kwargs)

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

Generates the msj files needed to run the Absolute FEP workflow.

WorkflowParamsCls

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

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

property fep_type

property restraint_enabled

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

generate_subjob_msj(leg_type: str, protocol: schrodinger.application.desmond.constants.SIMULATION_PROTOCOL) → schrodinger.application.desmond.multisim.parser.Msj

Parameters

leg – Generate the msj for the given leg.

generate_md_msj(protocol: schrodinger.application.desmond.constants.SIMULATION_PROTOCOL) → schrodinger.application.desmond.multisim.parser.Msj

write_main_msj() → str

Write out the main msj and return the filename.

write_md_msj()

Write out the md msjs.

write_complex_msj()

Write out the complex msjs

write_solvent_msj()

Write out the solvent msjs