IMLCV.implementations.MdEngine

Classes

AseEngine	MD engine with ASE as backend.
NewYaffEngine	MD engine with YAFF as backend.

Module Contents

class IMLCV.implementations.MdEngine.AseEngine

Bases: IMLCV.base.MdEngine.MDEngine

MD engine with ASE as backend.

_verlet_initialized: bool = False

_verlet: ase.md.md.MolecularDynamics | None = None

langevin: bool = False

static create(bias: IMLCV.base.bias.Bias, energy: IMLCV.base.bias.Energy, static_trajectory_info: IMLCV.base.MdEngine.StaticMdInfo, sp: IMLCV.base.CV.SystemParams | None = None, trajectory_info: IMLCV.base.MdEngine.TrajectoryInfo | None = None, trajectory_file=None, langevin=True, **kwargs) → AseEngine

update_sp(atoms: ase.Atoms)

Update the system parameters with the current atoms object.

_setup_verlet()

_run(steps)

class IMLCV.implementations.MdEngine.NewYaffEngine

Bases: IMLCV.base.MdEngine.MDEngine

MD engine with YAFF as backend.

Parameters:

ff (yaff.pes.ForceField)

_verlet_initialized: bool = False

_verlet: IMLCV.new_yaff.verlet.VerletIntegrator | None = None

_yaff_ener: Any | None = None

static create(bias: IMLCV.base.bias.Bias, energy: IMLCV.base.bias.Energy, static_trajectory_info: IMLCV.base.MdEngine.StaticMdInfo, sp: IMLCV.base.CV.SystemParams | None = None, trajectory_info: IMLCV.base.MdEngine.TrajectoryInfo | None = None, trajectory_file=None, **kwargs) → NewYaffEngine

_setup_verlet()

static load(file, **kwargs) → IMLCV.base.MdEngine.MDEngine

_run(steps)