NVT

class hoomd.md.alchemy.methods.NVT(alchemical_kT, alchemical_dof, period=1)

Bases: Alchemostat

Alchemical NVT integration.

Implements molecular dynamics simulations of an extended statistical mechanical ensemble that includes alchemical degrees of freedom describing particle attributes as thermodynamic variables.

Parameters:

• alchemical_kT (hoomd.variant.variant_like) – Temperature set point for the alchemostat \([\mathrm{energy}]\).

• alchemical_dof (list [hoomd.md.alchemy.pair.AlchemicalDOF]) – List of alchemical degrees of freedom.

• period (int) – Timesteps between applications of the alchemostat.

Attention

hoomd.md.alchemy.methods.NVT does not support execution on GPUs.

Attention

hoomd.md.alchemy.methods.NVT does not support MPI parallel simulations.

Attention

hoomd.md.alchemy.methods.NVT objects are not picklable.

Danger

NVT must be the first item in the hoomd.md.Integrator.methods list.

See also

Zhou et al. 2019.

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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 Alchemostat:

alchemical_dof

List of alchemical degrees of freedom. Read more...

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Members defined in NVT:

alchemical_kT

Temperature set point for the alchemostat \([\mathrm{energy}]\).

Type:

hoomd.variant.Variant

period

Timesteps between applications of the alchemostat.

Type:

int