V20

schemas.workflow.amber.v20.Amber20CLI

Bases: AmberCLIBase

schemas.workflow.amber.v20.Amber20Forcefield

Bases: ForcefieldSchemaBase

protein: Literal['ff19SB', 'ff14SB', 'ff99SB', 'ff15ipq', 'fb15', 'ff03ua'] | None = Field(default=None) class-attribute instance-attribute

Options for protein force fields.

• ff19SB
• ff14SB
• ff99SB
• ff15ipq
• fb15
• ff03ua

water: Literal['tip4p', 'tip4pew', 'tip5p', 'spce', 'spceb', 'opc', 'opc3', 'pol3', 'tip3pfb', 'tip4pfb'] | None = Field(default=None) class-attribute instance-attribute

Options for water force fields.

schemas.workflow.amber.v20.Amber20Inputs

Bases: AmberInputsBase

schemas.workflow.amber.v20.Amber20Schema

Bases: AmberSchemaBase

Amber 20 schema for simulation contexts.

cli: Amber20CLI = Field(default_factory=Amber20CLI) class-attribute instance-attribute

ff: Amber20Forcefield = Field(default_factory=Amber20Forcefield) class-attribute instance-attribute

inputs: Amber20Inputs = Field(default_factory=Amber20Inputs) class-attribute instance-attribute