ConstantVolume¶

class hoomd.md.methods.ConstantVolume(filter, thermostat=None)¶

Bases: Thermostatted

Constant volume dynamics.

Parameters:

filter (hoomd.filter.filter_like) – Subset of particles on which to apply this method.
thermostat (hoomd.md.methods.thermostats.Thermostat) – Thermostat to control temperature. Setting this to None samples a constant energy (NVE, microcanonical) dynamics. Defaults to None.

ConstantVolume numerically integrates the translational degrees of freedom using Velocity-Verlet and the rotational degrees of freedom with a scheme based on Kamberaj 2005.

When set, the thermostat rescales the particle velocities to model a canonical (NVT) ensemble. Use no thermostat (thermostat = None) to perform constant energy integration.

See also

hoomd.md.methods.thermostats.

Examples:

NVE integration:

nve = hoomd.md.methods.ConstantVolume(filter=hoomd.filter.All())
simulation.operations.integrator.methods = [nve]

NVT integration:

nvt = hoomd.md.methods.ConstantVolume(
    filter=hoomd.filter.All(),
    thermostat=hoomd.md.methods.thermostats.Bussi(kT=1.5),
)
simulation.operations.integrator.methods = [nvt]

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 inherited from Thermostatted:

thermostat¶: Temperature control for the integrator. Read more...

Members defined in ConstantVolume:

filter¶

Subset of particles on which to apply this method.

Type:: hoomd.filter.filter_like