class openfe.protocols.openmm_md.PlainMDProtocolResult(**data)

Dict-like container for the output of a PlainMDProtocol.

Provides access to simulation outputs including the pre-minimized system PDB and production trajectory files.

get_estimate()

Since no results as output –> returns None

Return type:

None

get_uncertainty()

Since no results as output –> returns None

get_traj_filename() → list[pathlib.Path]

Get a list of trajectory paths

Returns:

traj – list of paths (pathlib.Path) to the simulation trajectory

Return type:

list[pathlib.Path]

get_pdb_filename() → list[pathlib.Path]

Get a list of paths to the pdb files of the pre-minimized system.

Returns:

pdbs – list of paths (pathlib.Path) to the pdb files

Return type:

list[pathlib.Path]

property data: dict[str, Any]

Aggregated data contents from multiple ProtocolDAGResult instances.

The structure of this data is specific to the Protocol subclass each ProtocolResult subclass corresponds to.