AlchemicalDOF

class hoomd.md.alchemy.pair.AlchemicalDOF(force, name: str = '', typepair: tuple | None = None, alpha: float = 1.0, mass: float = 1.0, mu: float = 0.0)

Alchemical degree of freedom \(\alpha_i\) associated with a specific pair force.

AlchemicalDOF represents an alchemical degree of freedom to be numerically integrated via an alchemical integration method.

Note

To access an alchemical degree of freedom for a particular type pair, query the corresponding attribute in the alchemical pair force instance.

mass

The mass of the alchemical degree of freedom.

Type:

float

mu

The value of the alchemical potential.

Type:

float

alpha

The value of the dimensionless alchemical degree of freedom \(\alpha_i\).

Type:

float

alchemical_momentum

The momentum of the alchemical parameter.

Type:

float

property alchemical_forces

Per particle forces in alchemical alpha space.

\[F_{\mathrm{alchemical},i} = -\frac{\mathrm{d}U_i}{\mathrm{d}\alpha}\]

(Loggable: category=”particle”, default=False)

property net_alchemical_force

Net force in alchemical alpha space.

\[F_{\mathrm{alchemical}} = \sum_{i=0}^{N_{\mathrm{particles}}-1} F_{\mathrm{alchemical},i}\]

(Loggable: category=”scalar”)

property value

Current value of alpha multiplied by its corresponding parameter.

(Loggable: category=”scalar”)