Modified Lennard-Jones potential¶
This module implements a modified Lennard-Jones potential,
for the interaction between two particles of species and
.
The difference to halmd.mdsim.potentials.lennard_jones is that the
exponents of repulsion, , and of attraction,
,
can be specified explicitly.
- class halmd.mdsim.potentials.modified_lennard_jones(args)¶
Construct modified Lennard-Jones potential.
Parameters: - args (table) – keyword arguments
- args.epsilon (table) – matrix with elements
(default: 1)
- args.sigma (table) – matrix with elements
(default: 1)
- args.cutoff (table) – matrix with elements
- args.index_repulsion (table) – exponent of repulsive part,
- args.index_attraction (table) – exponent of attractive part, ,
- args.species (number) – number of particle species (optional)
- args.memory (string) – select memory location (optional)
- args.label (string) – instance label (optional)
If the argument species is omitted, it is inferred from the first dimension of the parameter matrices.
If all elements of a matrix are equal, a scalar value may be passed instead which is promoted to a square matrix of size given by the number of particle species.
The supported values for memory are “host” and “gpu”. If memory is not specified, the memory location is selected according to the compute device.
Note
The cutoff is only relevant with halmd.mdsim.forces.pair_trunc.
- epsilon¶
Matrix with elements
.
- sigma¶
Matrix with elements
.
- r_cut¶
Matrix with elements
in reduced units.
- r_cut_sigma¶
Matrix with elements
in units of
.
- index_m¶
Matrix with exponents
of repulsive part of the potential
- index_n¶
Matrix with exponents
of attractive part of the potential
- description¶
Name of potential for profiler.
- memory¶
Device where the particle memory resides.