CalculationInput

class emmet.core.openmm.tasks.CalculationInput(**data)

Bases: BaseModel

OpenMM input settings for a job, these are the attributes of the OpenMMMaker.

Parameters:

• n_steps (int | None)

• step_size (float | None)

• temperature (float | None)

• pressure (float | None)

• friction_coefficient (float | None)

• platform_name (str | None)

• platform_properties (dict | None)

• state_interval (int | None)

• state_file_name (str | None)

• traj_interval (int | None)

• wrap_traj (bool | None)

• report_velocities (bool | None)

• traj_file_name (str | None)

• traj_file_type (str | None)

• embed_traj (bool | None)

• extra_data (Any)

model_config: ClassVar[ConfigDict] = {'extra': 'allow'}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].