NVE

class hoomd.md.methods.rattle.NVE(filter, manifold_constraint, tolerance=1e-06)

Bases: MethodRATTLE

NVE Integration via Velocity-Verlet with RATTLE constraint.

Parameters:

• filter (hoomd.filter.filter_like) – Subset of particles on which to apply this method.

• manifold_constraint (hoomd.md.manifold.Manifold) – Manifold constraint.

• tolerance (float) – 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

NVE performs constant volume, constant energy simulations as described in hoomd.md.methods.ConstantVolume without any thermostat. In addition the particles are constrained to a manifold by using the RATTLE algorithm.

Example

sphere = hoomd.md.manifold.Sphere(r=5)
nve_rattle = hoomd.md.methods.rattle.NVE(
    filter=hoomd.filter.All(),
    manifold_constraint=sphere,
)
simulation.operations.integrator.methods = [nve_rattle]

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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...

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Members inherited from MethodRATTLE:

manifold_constraint

Manifold constraint. Read more...

tolerance

Defines the tolerated error particles are allowed to deviate from the manifold in terms of the implicit function. Read more...

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Members defined in NVE:

filter

Subset of particles on which to apply this method.

Type:

hoomd.filter.filter_like