units

A module containing different unit conversions and constants.

Summary

Functions:

calculate_simulation_time

Calculates simulation time from a timestep count.

Reference

calculate_simulation_time(
timesteps: Real,
timestep_fs: Real,
unit: str = 'ps',
) → float[source]

Calculates simulation time from a timestep count.

Parameters:

  • timesteps (Real) – The number of timesteps.

  • timestep_fs (Real) – The timestep size in femtoseconds.

  • unit (str, optional) – The output unit. Supported values are "fs" and "ps", by default "ps".

Returns:

The simulation time in the requested unit.

Return type:

float

Raises:

PQValueError – If timesteps or timestep_fs are negative, or if unit is unsupported.