config
#
Common configuration models.
Classes:
-
FEP
–Configure modifying a system to be scalable by FEP lambdas.
-
Edge
–Defines a basic edge in a free energy network.
-
Network
–Defines a basic free energy network.
Attributes:
-
DEFAULT_INITIAL_TEMPERATURE
–The default temperature to begin annealing from during equilibration
-
LigandReferenceMethod
–The method to use when automatically selecting ligand atoms to use in alignment
DEFAULT_INITIAL_TEMPERATURE
module-attribute
#
The default temperature to begin annealing from during equilibration
LigandReferenceMethod
module-attribute
#
The method to use when automatically selecting ligand atoms to use in alignment restraints.
FEP
pydantic-model
#
Bases: BaseModel
Configure modifying a system to be scalable by FEP lambdas.
Fields:
-
scale_vdw
(bool
) -
scale_charges
(bool
) -
ligands_can_interact
(bool
)
Edge
pydantic-model
#
Bases: BaseModel
Defines a basic edge in a free energy network.
Fields:
-
ligand_1
(str
) -
ligand_2
(str | None
) -
ligand_1_metadata
(dict[str, Any]
) -
ligand_2_metadata
(dict[str, Any]
)
Network
pydantic-model
#
Bases: BaseModel
Defines a basic free energy network.
Fields:
-
receptor
(str | None
) -
edges
(list[Edge]
) -
receptor_metadata
(dict[str, Any]
)