Lennard-Jones potential¶

This module implements the Lennard-Jones potential,

$U_\text{LJ}\left(r_{ij}\right) = 4\epsilon_{ij} \left( \left(\frac{\sigma_{ij}}{r_{ij}}\right)^{12} - \left(\frac{\sigma_{ij}}{r_{ij}}\right)^6 \right)$

for the interaction between two particles of species $i$ and $j$ .

class halmd.mdsim.potentials.lennard_jones(args)¶

Construct Lennard-Jones potential.

Parameters:	args (table) – keyword arguments args.particle – instance, or sequence of two instances, of `halmd.mdsim.particle` args.epsilon (table) – matrix with elements $\epsilon_{ij}$ (defaults to `1`) args.sigma (table) – matrix with elements $\sigma_{ij}$ (defaults to `1`) args.cutoff (table) – matrix with elements $r_{\text{c}, ij}$

If all elements of a matrix are equal, a scalar value should be passed instead.

Note

The cutoff is only relevant with halmd.mdsim.forces.pair_trunc.

epsilon¶: Matrix with elements $\epsilon_{ij}$ .

sigma¶: Matrix with elements $\sigma_{ij}$ .

r_cut¶: Matrix with elements $r_{\text{c}, ij}$ in reduced units.

r_cut_sigma¶: Matrix with elements $r_{\text{c}, ij}$ in units of $\sigma_{ij}$ .

description¶: Name of potential for profiler.

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Lennard-Jones potential¶

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