mc_lj_potential.MCState.calculate_total_pair_energy

MCState.calculate_total_pair_energy()

Computes the total energy of the system.

Parameters

• coordinates (np.array(num_particles,3)) – A numpy array with the x, y and z coordinates of each atom in the simulation box.

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

• cutoff2 (float) – Square of cutoff value for Lennard Jones potential.

Returns

e_total – Total energy of the system.

Return type

float