molsysmt.build.is_solvated

molsysmt.build.is_solvated(molecular_system, skip_digestion=False)

Check whether a molecular system is solvated with an explicit solvent box.

A molecular system is considered solvated when it contains water molecules and has a periodic box, with a water number density above a physically meaningful threshold (> 15 molecules per nm³, consistent with liquid water at ambient conditions).

Parameters:

• molecular_system (molecular system) – Molecular system in any of the supported forms.

• skip_digestion (bool, default False) – If True, argument digestion is skipped (intended for internal use).

Returns:

True if the system contains water molecules inside a periodic box with a water number density greater than 15 molecules/nm³, False otherwise.

Return type:

bool

Notes

The number density threshold of 15 molecules/nm³ is well below the density of liquid water (approximately 33 molecules/nm³ at 300 K) but above values typical of gas-phase or vacuum simulations, making it a reliable discriminator for explicit solvation.

Added in version 1.0.0.