hoomd.hpmc
Details
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.
Modules
- hoomd.hpmc.compute
- hoomd.hpmc.integrate
ConvexPolygon
ConvexPolyhedron
ConvexSpheropolygon
ConvexSpheropolyhedron
ConvexSpheropolyhedronUnion
Ellipsoid
FacetedEllipsoid
FacetedEllipsoidUnion
HPMCIntegrator
HPMCIntegrator.a
HPMCIntegrator.d
HPMCIntegrator.depletant_fugacity
HPMCIntegrator.depletant_ntrial
HPMCIntegrator.interaction_matrix
HPMCIntegrator.translation_move_probability
HPMCIntegrator.nselect
HPMCIntegrator.__dir__()
HPMCIntegrator.counters
HPMCIntegrator.external_potential
HPMCIntegrator.is_tuning_complete
HPMCIntegrator.kernel_parameters
HPMCIntegrator.loggables
HPMCIntegrator.map_overlaps
HPMCIntegrator.mps
HPMCIntegrator.overlaps
HPMCIntegrator.pair_potential
HPMCIntegrator.rotate_moves
HPMCIntegrator.translate_moves
HPMCIntegrator.tune_kernel_parameters()
Polyhedron
SimplePolygon
Sphere
SphereUnion
Sphinx
- hoomd.hpmc.nec
- hoomd.hpmc.tune
- hoomd.hpmc.update
- hoomd.hpmc.pair
- hoomd.hpmc.external
- hoomd.hpmc.shape_move