init

__all__ = ['Amber22CLI', 'Amber22Forcefield', 'Amber22Inputs', 'Amber22Schema']

Amber22CLI

Bases: AmberCLIBase

Amber22Forcefield

Bases: ForcefieldSchemaBase

protein = Field(default=None)

Options for protein force fields.

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

water = Field(default=None)

Options for water force fields.

Amber22Inputs

Bases: AmberInputsBase

Amber22Schema

Bases: AmberSchemaBase

Amber 22 schema for simulation contexts.

cli = Field(default_factory=Amber22CLI)

ff = Field(default_factory=Amber22Forcefield)

inputs = Field(default_factory=Amber22Inputs)