alchemy

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

Example:

nvt = hoomd.md.methods.NVT(...)
integrator.methods.append(nvt)
ljg = hoomd.md.alchemy.pair.LJGauss(...)
integrator.forces.append(ljg)
r0_alchemical_dof = ljg.r0[("A", "A")]
alchemostat = hoomd.md.alchemy.methods.NVT(
    period=period,
    alchemical_dof=[r0_alchemical_dof],
    alchemical_kT=hoomd.variant.Constant(0.1),
)
integrator.methods.insert(0, alchemostat)
sim.run(n_steps)

Modules

• methods
• pair