constants

Constant values such as common force groups and names.

Classes:

• OpenMMForceGroup –

  Standard force groups to assign to common OpenMM forces to make them easier to

• OpenMMForceName –

  Standard names use for common OpenMM forces to make them easier to identify.

• OpenMMPlatform –

  The available OpenMM platforms to run using.

Attributes:

• LIGAND_1_RESIDUE_NAME –

  The standard residue name to assign to ligand 1 of a FE calculation.

• LIGAND_2_RESIDUE_NAME –

  The standard residue name to assign to ligand 2 of a FE calculation.

LIGAND_1_RESIDUE_NAME module-attribute

LIGAND_1_RESIDUE_NAME = 'L1'

The standard residue name to assign to ligand 1 of a FE calculation.

LIGAND_2_RESIDUE_NAME module-attribute

LIGAND_2_RESIDUE_NAME = 'R1'

The standard residue name to assign to ligand 2 of a FE calculation.

OpenMMForceGroup

Bases: IntEnum

Standard force groups to assign to common OpenMM forces to make them easier to identify.

OpenMMForceName

Bases: str, Enum

Standard names use for common OpenMM forces to make them easier to identify.

OpenMMPlatform

Bases: str, Enum

The available OpenMM platforms to run using.