- 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:
- 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: