polymerist.mdtools.openmmtools.parameters
For recording, storing, and organizing parameters associated wtih a Simulation
Classes
For recording total, time step, recoridng frequency, and other integration time parameters |
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Unified class for storing simulation parameters |
Module Contents
- class polymerist.mdtools.openmmtools.parameters.IntegratorParameters[source]
For recording total, time step, recoridng frequency, and other integration time parameters
- time_step: openmm.unit.Quantity
- total_time: openmm.unit.Quantity
- num_samples: int
- property num_steps: int
Total number of steps in the simulation
- property report_interval: int
Number of steps between successive samples
- property report_duration: float
Length of time between successive samples
- property time_points: numpy.ndarray[int]
An array of the time data points represented by the given sampling rate and sim time
- class polymerist.mdtools.openmmtools.parameters.SimulationParameters[source]
Unified class for storing simulation parameters
- integ_params: IntegratorParameters
- thermo_params: polymerist.mdtools.openmmtools.thermo.ThermoParameters
- reporter_params: polymerist.mdtools.openmmtools.reporters.ReporterParameters