Pair Force

class halmd.mdsim.forces.pair(args)

Construct pair force.

Parameters:

• args (table) – keyword arguments

• args.particle – instance, or sequence of two instances, of halmd.mdsim.particle

• args.box – instance of halmd.mdsim.box

• args.potential – instance of halmd.mdsim.potentials

• args.neighbour – instance of halmd.mdsim.neighbour or a table of keyword arguments (optional)

• args.weight (number) – weight of the auxiliary variables (default: 1)

• args.label (string) – instance label (optional)

The module computes the potential forces excerted by the particles of the second particle instance on those of the first one. The two instances agree if only a single instance is passed. Recomputation is triggered by the signals on_force and on_prepend_force of args.particle[1].

The argument weight determines the fraction of the potential energy and the stress tensor that that is added to by the interaction of this force module. A value of 1 is defined as adding the full potential energy and stress tensor of each interaction. This is especially useful when considering pair forces where the particle instances (A and B) are distinct and only AB but not BA interaction is calculated.

Note

If two different instances of halmd.mdsim.particle are passed, Newton’s 3rd law is not obeyed. To restore such a behaviour, the module must be constructed a second time with the order of particle instances reversed.

The argument neighbour is only relevant for truncated potentials. See the description of the truncated pair force module for details.

potential

Instance of halmd.mdsim.potentials.

label

Label of force instance.

disconnect()

Disconnect force from profiler.

Warning

Currently this does not disconnect particle sorting, binning and neighbour lists.