relentless.simulate.Potentials#

class relentless.simulate.Potentials(kB=1.0)#

Set of interaction potentials.

This class combines one or more potentials to be used as input to Simulation.run(). In order to enable a common interface, potentials must be organized by type (e.g., pair potentials). Potentials of a common type are then numerically tabulated, as many simulation packages can accommodate tabulated inputs with complex parametrization.

Parameters:

kB (float) – Boltzmann constant in your units.

kB#

Boltzmann constant.

Type:

float

Methods

Attributes

angle

Angle potentials.

bond

Bond potentials.

dihedral

Dihedral potentials.

pair

Pair potentials.

property angle#

Angle potentials.

Type:

AnglePotentialTabulator

property bond#

Bond potentials.

Type:

BondPotentialTabulator

property dihedral#

Dihedral potentials.

Type:

DihedralPotentialTabulator

property pair#

Pair potentials.

Type:

PairPotentialTabulator