deepdrivemd.sim.openmm_stream.config
- pydantic settings deepdrivemd.sim.openmm_stream.config.OpenMMConfig
Show JSON schema
{ "title": "OpenMMConfig", "description": "Auto-generates configuration file for MD tasks.", "type": "object", "properties": { "experiment_directory": { "title": "Experiment Directory", "default": "set_by_deepdrivemd", "env_names": "{'experiment_directory'}", "type": "string", "format": "path" }, "stage_idx": { "title": "Stage Idx", "default": 0, "env_names": "{'stage_idx'}", "type": "integer" }, "task_idx": { "title": "Task Idx", "default": 0, "env_names": "{'task_idx'}", "type": "integer" }, "output_path": { "title": "Output Path", "default": "set_by_deepdrivemd", "env_names": "{'output_path'}", "type": "string", "format": "path" }, "node_local_path": { "title": "Node Local Path", "default": "set_by_deepdrivemd", "env_names": "{'node_local_path'}", "type": "string", "format": "path" }, "pdb_file": { "title": "Pdb File", "default": "set_by_deepdrivemd", "env_names": "{'pdb_file'}", "type": "string", "format": "path" }, "initial_pdb_dir": { "title": "Initial Pdb Dir", "default": ".", "env_names": "{'initial_pdb_dir'}", "type": "string", "format": "path" }, "solvent_type": { "default": "implicit", "env_names": "{'solvent_type'}", "allOf": [ { "$ref": "#/definitions/MDSolvent" } ] }, "top_suffix": { "title": "Top Suffix", "default": ".top", "env_names": "{'top_suffix'}", "type": "string" }, "simulation_length_ns": { "title": "Simulation Length Ns", "default": 10, "env_names": "{'simulation_length_ns'}", "type": "number" }, "report_interval_ps": { "title": "Report Interval Ps", "default": 50, "env_names": "{'report_interval_ps'}", "type": "number" }, "dt_ps": { "title": "Dt Ps", "default": 0.002, "env_names": "{'dt_ps'}", "type": "number" }, "temperature_kelvin": { "title": "Temperature Kelvin", "default": 310.0, "env_names": "{'temperature_kelvin'}", "type": "number" }, "heat_bath_friction_coef": { "title": "Heat Bath Friction Coef", "default": 1.0, "env_names": "{'heat_bath_friction_coef'}", "type": "number" }, "reference_pdb_file": { "title": "Reference Pdb File", "env_names": "{'reference_pdb_file'}", "type": "string", "format": "path" }, "openmm_selection": { "title": "Openmm Selection", "default": [ "CA" ], "env_names": "{'openmm_selection'}", "type": "array", "items": { "type": "string" } }, "mda_selection": { "title": "Mda Selection", "default": "protein and name CA", "env_names": "{'mda_selection'}", "type": "string" }, "threshold": { "title": "Threshold", "default": 8.0, "env_names": "{'threshold'}", "type": "number" }, "in_memory": { "title": "In Memory", "default": true, "env_names": "{'in_memory'}", "type": "boolean" }, "bp_file": { "title": "Bp File", "default": "md.bp", "env_names": "{'bp_file'}", "type": "string", "format": "path" }, "adios_cfg": { "title": "Adios Cfg", "default": "adios.xml", "env_names": "{'adios_cfg'}", "type": "string", "format": "path" }, "adios_xml_sim": { "title": "Adios Xml Sim", "default": "adios.xml", "env_names": "{'adios_xml_sim'}", "type": "string", "format": "path" }, "compute_rmsd": { "title": "Compute Rmsd", "default": true, "env_names": "{'compute_rmsd'}", "type": "boolean" }, "divisibleby": { "title": "Divisibleby", "default": 2, "env_names": "{'divisibleby'}", "type": "integer" }, "outliers_dir": { "title": "Outliers Dir", "default": ".", "env_names": "{'outliers_dir'}", "type": "string", "format": "path" }, "pickle_db": { "title": "Pickle Db", "default": ".", "env_names": "{'pickle_db'}", "type": "string", "format": "path" }, "copy_velocities_p": { "title": "Copy Velocities P", "default": 0.5, "env_names": "{'copy_velocities_p'}", "type": "number" }, "current_dir": { "title": "Current Dir", "default": ".", "env_names": "{'current_dir'}", "type": "string", "format": "path" }, "zcentroid_atoms": { "title": "Zcentroid Atoms", "default": "", "env_names": "{'zcentroid_atoms'}", "type": "string" }, "compute_zcentroid": { "title": "Compute Zcentroid", "default": false, "env_names": "{'compute_zcentroid'}", "type": "boolean" }, "ligand": { "title": "Ligand", "default": -1, "env_names": "{'ligand'}", "type": "integer" }, "multi_ligand_table": { "title": "Multi Ligand Table", "default": ".", "env_names": "{'multi_ligand_table'}", "type": "string", "format": "path" }, "adios_xml_file": { "title": "Adios Xml File", "default": ".", "env_names": "{'adios_xml_file'}", "type": "string", "format": "path" }, "top_file1": { "title": "Top File1", "default": ".", "env_names": "{'top_file1'}", "type": "string", "format": "path" }, "model": { "title": "Model", "default": "cvae", "env_names": "{'model'}", "type": "string" } }, "definitions": { "MDSolvent": { "title": "MDSolvent", "description": "An enumeration.", "enum": [ "implicit", "explicit" ], "type": "string" } } }
- Config
extra: str = allow
- Fields
- field adios_cfg: pathlib.Path = 'adios.xml'
- Validated by
- field adios_xml_file: pathlib.Path = PosixPath('.')
- Validated by
- field adios_xml_sim: pathlib.Path = 'adios.xml'
- Validated by
- field bp_file: pathlib.Path = 'md.bp'
- Validated by
- field compute_rmsd: bool = True
- Validated by
- field compute_zcentroid: bool = False
- Validated by
- field copy_velocities_p: float = 0.5
- Validated by
- field current_dir: pathlib.Path = PosixPath('.')
- Validated by
- field divisibleby: int = 2
- Validated by
- field dt_ps: float = 0.002
- Validated by
- field heat_bath_friction_coef: float = 1.0
- Validated by
- field in_memory: bool = True
- Validated by
- field initial_pdb_dir: pathlib.Path = PosixPath('.')
- Validated by
- field ligand: int = -1
- Validated by
- field mda_selection: str = 'protein and name CA'
- Validated by
- field multi_ligand_table: pathlib.Path = PosixPath('.')
- Validated by
- field openmm_selection: List[str] = ['CA']
- Validated by
- field outliers_dir: pathlib.Path = PosixPath('.')
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- field pickle_db: pathlib.Path = PosixPath('.')
- Validated by
- field reference_pdb_file: Optional[pathlib.Path] = PydanticUndefined
- Validated by
- field report_interval_ps: float = 50
- Validated by
- field simulation_length_ns: float = 10
- Validated by
- field solvent_type: deepdrivemd.sim.openmm_stream.config.OpenMMConfig.MDSolvent = MDSolvent.implicit
- Validated by
- field temperature_kelvin: float = 310.0
- Validated by
- field threshold: float = 8.0
- Validated by
- field top_file1: pathlib.Path = PosixPath('.')
- Validated by
- field top_suffix: Optional[str] = '.top'
- Validated by
- field zcentroid_atoms: Optional[str] = ''
- Validated by
- validator explicit_solvent_requires_top_suffix » all fields