endstate_correction.tests.test_system.setup_waterbox_simulation

endstate_correction.tests.test_system.setup_waterbox_simulation(psf: CharmmPsfFile, params: CharmmParameterSet, r_off: float = 1.2, r_on: float = 0.0) → Simulation

Test setup simulation in waterbox.

Args:

psf (CharmmPsfFile): topology instance params (CharmmParameterSet): parameter r_off (float, optional): _description_. Defaults to 1.2. r_on (float, optional): _description_. Defaults to 0.0.

Returns:

Simulation: instance of Simulation class