hoomd.hpmcΒΆ
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
ConvexPolygonConvexPolyhedronConvexSpheropolygonConvexSpheropolyhedronConvexSpheropolyhedronUnionEllipsoidFacetedEllipsoidFacetedEllipsoidUnionHPMCIntegratorHPMCIntegrator.aHPMCIntegrator.dHPMCIntegrator.depletant_fugacityHPMCIntegrator.depletant_ntrialHPMCIntegrator.interaction_matrixHPMCIntegrator.translation_move_probabilityHPMCIntegrator.nselectHPMCIntegrator.__dir__()HPMCIntegrator.countersHPMCIntegrator.external_potentialHPMCIntegrator.is_tuning_completeHPMCIntegrator.kernel_parametersHPMCIntegrator.loggablesHPMCIntegrator.map_overlapsHPMCIntegrator.mpsHPMCIntegrator.overlapsHPMCIntegrator.pair_potentialHPMCIntegrator.rotate_movesHPMCIntegrator.translate_movesHPMCIntegrator.tune_kernel_parameters()
PolyhedronSimplePolygonSphereSphereUnionSphinx
- hoomd.hpmc.nec
- hoomd.hpmc.tune
- hoomd.hpmc.update
- hoomd.hpmc.pair
- hoomd.hpmc.external
- hoomd.hpmc.shape_move