DisplacementCapped

class hoomd.md.methods.DisplacementCapped(filter, maximum_displacement: Variant | float)

Bases: ConstantVolume

Newtonian dynamics with a cap on the maximum displacement per time step.

Parameters:

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

• maximum_displacement (hoomd.variant.variant_like) – The maximum displacement allowed for a particular timestep \([\mathrm{length}]\).

The method limits particle motion to a maximum displacement allowed each time step which may be helpful to relax a high energy initial condition.

Warning

This method does not conserve energy or momentum.

DisplacementCapped integrates integrates translational and rotational degrees of freedom using modified microcanoncial dynamics. See NVE for the basis of the algorithm.

Example:

displacement_capped = hoomd.md.methods.DisplacementCapped(
    filter=hoomd.filter.All(),
    maximum_displacement=1e-3,
)
simulation.operations.integrator.methods = [displacement_capped]

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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 Thermostatted:

thermostat

Temperature control for the integrator. Read more...

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Members inherited from ConstantVolume:

filter

Subset of particles on which to apply this method. Read more...

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Members defined in DisplacementCapped:

maximum_displacement

The maximum displacement allowed for a particular timestep \([\mathrm{length}]\).

displacement_capped.maximum_displacement = 1e-5

Type:

hoomd.variant.variant_like