Environment

get_ion_counts(simulation_context, system_charge, n_waters, water_molecule_volume=28.78277638661025)

Compute the number of cations and anions to achieve desired ionic strength.

PARAMETER	DESCRIPTION
simulation_context	A simulation context for system preparation. TYPE: SimulationContextManager
system_charge	Total system charge. Will add counter ions if neutralize_charge is True in simulation_context. TYPE: int | float
n_waters	Total number of water molecules in the system. TYPE: int
water_molecule_volume	Approximate volume of a water molecule in cubic Angstroms. TYPE: float DEFAULT: 28.78277638661025

RETURNS	DESCRIPTION
dict[str, int]	Cations and anions that needs to be added to the system. For example, 2 would
dict[str, int]	mean two cations need to be added, but -2 would mean two anions.