openmmml.models.aimnet2potential.AIMNet2PotentialImpl#
- class openmmml.models.aimnet2potential.AIMNet2PotentialImpl(name)#
This is the MLPotentialImpl implementing the AIMNet2 potential.
The AIMNet2 potential is constructed using aimnet to build a PyTorch model, and then integrated into the OpenMM System using a TorchForce. To use it, specify the model by name:
>>> potential = MLPotential('aimnet2')
- __init__(name)#
Methods
__init__(name)addForces(topology, system, atoms, ...)Add Force objects to a System to implement the potential function.
- addForces(topology: Topology, system: System, atoms: Iterable[int] | None, forceGroup: int, **args)#
Add Force objects to a System to implement the potential function.
This is invoked by MLPotential.createSystem(). Subclasses must implement it to create the requested potential function.
- Parameters:
topology (Topology) – the Topology from which the System is being created
system (System) – the System that is being created
atoms (Optional[Iterable[int]]) – the indices of atoms the potential should be applied to, or None if it should be applied to the entire System
forceGroup (int) – the force group that any newly added Forces should be in
args – any additional keyword arguments that were provided to createSystem() are passed to this method. This allows subclasses to customize their behavior based on extra arguments.