Solution
schemas.workflow.solution.SolutionConfig
¶
Bases: BaseModel, YamlIO
charge_anion_extra = 0
class-attribute
instance-attribute
¶
Number of extra anions of type [charge_anion_identity][schemas.SolutionConfig.charge_anion_identity] to add to
the system. This does not include any ions added if [charge_neutralize][schemas.SolutionConfig.charge_neutralize] is True.
charge_anion_identity = 'Cl-'
class-attribute
instance-attribute
¶
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
class-attribute
instance-attribute
¶
Number of extra cations of type [charge_cation_identity][schemas.SolutionConfig.charge_cation_identity] to add to the
system. This does not include any ions added if [charge_neutralize][schemas.SolutionConfig.charge_neutralize] is True.
charge_cation_identity = 'Na+'
class-attribute
instance-attribute
¶
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
class-attribute
instance-attribute
¶
Net charge of the molecular system before any preparation.
charge_neutralize = True
class-attribute
instance-attribute
¶
Flag to determine if system charge should be neutralized by placing
additional ions of type [charge_cation_identity][schemas.SolutionConfig.charge_cation_identity]
or [charge_anion_identity][schemas.SolutionConfig.charge_anion_identity] based on
the value of [charge_net][schemas.SolutionConfig.charge_net].
solvent_ionic_strength = 0.15
class-attribute
instance-attribute
¶
Ionic strength of the solvent in mol/L.
solvent_padding = 10.0
class-attribute
instance-attribute
¶
Padding between solute and box edge to fill with solvent in Angstroms.