Pauli exclusion forces¶

class mdk::PauliExclusion : public mdk::NonlocalForce

A “Pauli exclusion force” that keeps the residues from overlapping.

Public Functions

PauliExclusion()

virtual void bind(Simulation &simulation) override

Bind the object to the simulation.

Parameters: simulation – Simulation to bind to.

virtual void asyncPart(Dynamics &dynamics) override

Asynchronous part of the force computation.

Parameters: dynamics – Dynamics object to add potential energy and forces to.

virtual void vlUpdateHook() override: An action performed when a Verlet list is reconstructed; here we simply copy the list verbatim.

Public Members

ShiftedTruncatedLJ stlj: A shifted and truncated version of the Lennard-Jones potential that is used as the actual force.

Protected Functions

virtual vl::Spec spec() const override

Generate a VL spec.

Returns: Generated VL spec.

Private Members

Pairs exclPairs: A local copy of the Verlet list.