IonizationConfig

Configuration for ionization of the system.

Attributes

attributemodel_config

= ConfigDict(extra='forbid')

attributeneutralizebool

= Field(True, description='Whether to add ions to neutralize the system charge.')

attributeconcentrationfloat

= Field(0.15, description='Target salt concentration in mol/L (M).', ge=0.0)

attributemin_distancefloat

= Field(5.0, description='Minimum distance (in Å) from non-water atoms for water molecules to be considered for replacement.', ge=0.0)

attributeseedOptional[int]

= Field(None, description='Random seed for reproducibility.')