md.alchemy.methods¶
Overview
Alchemostat base class. |
|
Alchemical NVT integration. |
Details
Alchemical MD integration methods.
- class hoomd.md.alchemy.methods.Alchemostat(alchemical_dof)¶
Alchemostat base class.
Note
Alchemostat
is the base class for all alchemical integration methods. Users should use the subclasses and not instantiateAlchemostat
directly.Added in version 3.1.0.
- property alchemical_dof¶
List of alchemical degrees of freedom.
- Type:
- class hoomd.md.alchemy.methods.NVT(alchemical_kT, alchemical_dof, period=1)¶
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 thehoomd.md.Integrator.methods
list.See also
Added in version 3.1.0.
- alchemical_kT¶
Temperature set point for the alchemostat \([\mathrm{energy}]\).
- Type:
- alchemical_dof¶
List of alchemical degrees of freedom.