Velocity Verlet¶
This NVE-ensemble integrator implements the velocity-Verlet algorithm in J. Chem. Phys. 76, 637 (1982).
The algorithm consists of a first half-step
and a second half-step
- class halmd.mdsim.integrators.verlet(args)¶
Construct velocity-Verlet integrator for given system of particles.
Parameters: - args (table) – keyword arguments
- args.particle – instance of halmd.mdsim.particle
- args.box – instance of halmd.mdsim.box
- args.timestep (number) – integration time step (defaults to halmd.mdsim.clock.timestep)
- set_timestep(timestep)¶
Set integration time step in MD units.
Parameters: timestep (number) – integration timestep This method forwards to halmd.mdsim.clock.set_timestep(), to ensure that all integrators use an identical time step.
- timestep¶
Integration time step in MD units.
- disconnect()¶
Disconnect integrator from core and profiler.
- integrate()¶
Calculate first half-step.
By default this function is connected to halmd.mdsim.core.on_integrate().
- finalize()¶
Calculate second half-step.
By default this function is connected to halmd.mdsim.core.on_finalize().