V22

schemas.workflow.amber.v22.Amber22CLI

Bases: AmberCLIBase

Amber 22 command-line interface

schemas.workflow.amber.v22.Amber22Forcefield

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', 'opc3pol', 'pol3', 'tip3pfb', 'tip4pfb'] | None = Field(default=None) class-attribute instance-attribute

Options for water force fields.

schemas.workflow.amber.v22.Amber22Inputs

Bases: AmberInputsBase

schemas.workflow.amber.v22.Amber22Schema

Bases: AmberSchemaBase

Amber 22 schema for simulation contexts.

cli: Amber22CLI = Field(default_factory=Amber22CLI) class-attribute instance-attribute

ff: Amber22Forcefield = Field(default_factory=Amber22Forcefield) class-attribute instance-attribute

inputs: Amber22Inputs = Field(default_factory=Amber22Inputs) class-attribute instance-attribute