Truncated Pair Force

class halmd.mdsim.forces.pair_trunc(args)

Construct truncated 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.trunc – instance of halmd.mdsim.forces.trunc (optional)
• args.neighbour – instance of halmd.mdsim.neighbour (optional)

If trunc is not specified, the pair potential is continuous at the cutoff.

If neighbour is 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 occupancy parameter is needed, the neighbour list module has to be provided explicitly.

potential

Instance of halmd.mdsim.potentials.

get_net_force()

Returns unordered sequence with particle forces.

get_en_pot()

Returns unordered sequence with potential energies.

get_stress_pot()

Returns unordered sequence with potential parts of stress tensors.

get_hypervirial()

Returns unordered sequence with hypervirials.

disconnect()

Disconnect force from profiler.

Warning

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