MethodRATTLE¶

class hoomd.md.methods.rattle.MethodRATTLE(manifold_constraint, tolerance)¶

Bases: Method

Base class RATTLE integration method.

Provides common methods for all integration methods which implement the RATTLE algorithm to constrain particles to a manifold surface.

Warning

The particles should be initialised close to the implicit surface of the manifold. Even though the particles are mapped to the set surface automatically, the mapping can lead to small inter-particle distances and, hence, large forces between particles!

See Also: * Paquay and Kusters 2016

Note

Users should use the subclasses and not instantiate MethodRATTLE directly.

Members inherited from AutotunedObject:

property kernel_parameters¶: Kernel parameters. Read more...

property is_tuning_complete¶: Check if kernel parameter tuning is complete. Read more...

tune_kernel_parameters()¶: Start tuning kernel parameters. Read more...

Members defined in MethodRATTLE:

filter¶

Subset of particles on which to apply this method.

Type:: hoomd.filter.filter_like

manifold_constraint¶

Manifold constraint which is used by and as a trigger for the RATTLE algorithm of this method.

Type:: hoomd.md.manifold.Manifold

tolerance¶

Defines the tolerated error particles are allowed to deviate from the manifold in terms of the implicit function. The units of tolerance match that of the selected manifold’s implicit function. Defaults to 1e-6

Type:: float