Hard particle Monte Carlo.

In hard particle Monte Carlo (HPMC) simulations, the particles in the system state have extended shapes. The potential energy of the system is infinite when any particle shapes overlap. Pair (hoomd.hpmc.pair) and external (hoomd.hpmc.external) potentials compute the potential energy when there are no shape overlaps. hpmc employs the Metropolis Monte Carlo algorithm to sample equilibrium configurations of the system.

To perform HPMC simulations, assign a HPMC integrator (hoomd.hpmc.integrate) to the hoomd.Simulation operations. The HPMC integrator defines the particle shapes and performs local trial moves on the particle positions and orientations. HPMC updaters (hoomd.hpmc.update) interoperate with the integrator to perform additional types of trial moves, including box moves, cluster moves, and particle insertion/removal. Use HPMC computes (hoomd.hpmc.compute) to compute properties of the system state, such as the free volume or pressure.

See also

Anderson 2016 further describes the theory and implementation.