Solution

SolutionConfig

Bases: BaseModel, YamlIO

charge_anion_extra = 0

Number of extra anions of type charge_anion_identity to add to the system. This does not include any ions added if charge_neutralize is True.

charge_anion_identity = 'Cl-'

Many simulations include anions to either neutralize charge or prepare the solvent environment to have a specific ionic concentration. This specifies the anion to add to accomplish this.

charge_cation_extra = 0

Number of extra cations of type charge_cation_identity to add to the system. This does not include any ions added if charge_neutralize is True.

charge_cation_identity = 'Na+'

Many simulations include cations to either neutralize charge or prepare the solvent environment to have a specific ionic concentration. This specifies the cation to add to accomplish this.

charge_net = 0

Net charge of the molecular system before any preparation.

charge_neutralize = True

Flag to determine if system charge should be neutralized by placing additional ions of type charge_cation_identity or charge_anion_identity based on the value of charge_net.

solvent_ionic_strength = 0.15

Ionic strength of the solvent in mol/L.

solvent_padding = 10.0

Padding between solute and box edge to fill with solvent in Angstroms.