diff --git a/openfe/protocols/openmm_utils/omm_settings.py b/openfe/protocols/openmm_utils/omm_settings.py index 59e719f34..8e2e5c28b 100644 --- a/openfe/protocols/openmm_utils/omm_settings.py +++ b/openfe/protocols/openmm_utils/omm_settings.py @@ -338,8 +338,8 @@ class IntegratorSettings(SettingsBaseModel): class Config: arbitrary_types_allowed = True - timestep: FloatQuantity['femtosecond'] = 4 * unit.femtosecond - """Size of the simulation timestep. Default 4 * unit.femtosecond.""" + timestep: FloatQuantity['femtosecond'] = 4.0 * unit.femtosecond + """Size of the simulation timestep. Default 4.0 * unit.femtosecond.""" langevin_collision_rate: FloatQuantity['1/picosecond'] = 1.0 / unit.picosecond """Collision frequency. Default 1.0 / unit.pisecond.""" reassign_velocities = False @@ -354,7 +354,7 @@ class Config: """ constraint_tolerance = 1e-06 """Tolerance for the constraint solver. Default 1e-6.""" - barostat_frequency: FloatQuantity['timestep'] = 25 * unit.timestep # todo: IntQuantity + barostat_frequency: FloatQuantity['timestep'] = 25.0 * unit.timestep # todo: IntQuantity """ Frequency at which volume scaling changes should be attempted. Note: The barostat frequency is ignored for gas-phase simulations. @@ -411,7 +411,7 @@ class Config: Selection string for which part of the system to write coordinates for. Default 'not water'. """ - checkpoint_interval: FloatQuantity['picosecond'] = 250 * unit.picosecond + checkpoint_interval: FloatQuantity['picosecond'] = 250.0 * unit.picosecond """ Frequency to write the checkpoint file. Default 1 * unit.picosecond. """ @@ -451,7 +451,7 @@ class Config: to visualise and further manipulate the system. Default 'hybrid_system.pdb'. """ - positions_write_frequency: Optional[FloatQuantity['picosecond']] = 100 * unit.picosecond + positions_write_frequency: Optional[FloatQuantity['picosecond']] = 100.0 * unit.picosecond """ Frequency at which positions are written to the simulation trajectory storage file (defined by ``output_filename``). @@ -548,12 +548,12 @@ class Config: or `independent` (independently sampled lambda windows). Default `repex`. """ - time_per_iteration: FloatQuantity['picosecond'] = 1 * unit.picosecond + time_per_iteration: FloatQuantity['picosecond'] = 1.0 * unit.picosecond # todo: Add validators in the protocol """ Simulation time between each MCMC move attempt. Default 1 * unit.picosecond. """ - real_time_analysis_interval: Optional[FloatQuantity['picosecond']] = 250 * unit.picosecond + real_time_analysis_interval: Optional[FloatQuantity['picosecond']] = 250.0 * unit.picosecond # todo: Add validators in the protocol """ Time interval at which to perform an analysis of the free energies. @@ -584,7 +584,7 @@ class Config: shown to be effective in both hydration and binding free energy benchmarks. Default ``None``, i.e. no early termination will occur. """ - real_time_analysis_minimum_time: FloatQuantity['picosecond'] = 500 * unit.picosecond + real_time_analysis_minimum_time: FloatQuantity['picosecond'] = 500.0 * unit.picosecond # todo: Add validators in the protocol """ Simulation time which must pass before real time analysis is @@ -668,7 +668,7 @@ class Config: # reporter settings production_trajectory_filename: Optional[str] = 'simulation.xtc' """Path to the storage file for analysis. Default 'simulation.xtc'.""" - trajectory_write_interval: FloatQuantity['picosecond'] = 20 * unit.picosecond + trajectory_write_interval: FloatQuantity['picosecond'] = 20.0 * unit.picosecond """ Frequency to write the xtc file. Default 5000 * unit.timestep. """