Truncated Pair Force¶
Construct truncated pair force.
- args (table) – keyword arguments
- args.particle – instance, or sequence of two instances, of
- args.box – instance of
- args.potential – instance of
- args.trunc – instance of
- args.neighbour – instance of
- args.weight (number) – weight of the auxiliary variables (default: 1)
The module computes the truncated 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.
weightdetermines 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.
If two different instances of
halmd.mdsim.particleare 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.
truncis not specified, the pair potential is continuous at the cutoff.
neighbouris left unspecified, a default neighbour list module is constructed using the default parameters of
halmd.mdsim.neighbour. If if a different value for, e.g., the
occupancyparameter is needed, the neighbour list module has to be provided explicitly.
Disconnect force from profiler.
Currently this does not disconnect particle sorting, binning and neighbour lists.