mc_lj_potential.MCState.calculate_tail_correction

MCState.calculate_tail_correction()

Computes the standard tail correction for Lennard Jones potential.

Parameters

• box_length (float) – Side of cubic simulation box.

• cutoff (float) – Cutoff value for LJ potential.

• num_particles (integer) – Number of particles in the simulation box.

Returns

e_correction – Energy correction term to compensate for Lennard Jones cutoff.

Return type

float