md¶
In molecular dynamics simulations, HOOMD-blue numerically integrates the degrees
of freedom in the system as a function of time under the influence of forces. To
perform MD simulations, assign a MD Integrator to the hoomd.Simulation
operations. Provide the Integrator with lists of integration methods, forces,
and constraints to apply during the integration. Use hoomd.md.minimize.FIRE
to perform energy minimization.
MD updaters (hoomd.md.update) perform additional operations during the
simulation, including rotational diffusion and establishing shear flow.
Use MD computes (hoomd.md.compute) to compute the thermodynamic properties of
the system state.
See also
Tutorial: Introducing Molecular Dynamics
Modules
Classes