mc_lj_potential.MCState.get_particle_energy

MCState.get_particle_energy(i_particle)

Computes the energy of a particle with respect to the rest 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.

• i_particle (integer) – Particle whose energy is computed.

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

Returns

e_total – Total energy of particle_i.

Return type

float