mc_lj_potential.MCState

class mc_lj_potential.MCState(box1, cutoff)

__init__(box1, cutoff)

Initialize self. See help(type(self)) for accurate signature.

Methods

__init__(box1, cutoff)	Initialize self.
calculate_tail_correction()	Computes the standard tail correction for Lennard Jones potential.
calculate_total_pair_energy()	Computes the total energy of the system.
calculate_unit_energy()	Computes the unit energy per particle in the system.
get_particle_energy(i_particle)	Computes the energy of a particle with respect to the rest of the system.
lennard_jones_potential(rij2)	Computes the Lennard Jones potential between an atom pair.