Potential Module¶

The potential module provides force field potential functions for bonds, angles, dihedrals, and pair interactions.

Potential Types¶

• Bond potentials: Harmonic bonds
• Angle potentials: Harmonic angles
• Pair potentials: Lennard-Jones, Coulombic

In [1]:

# The potential module provides force field potential functions
# for bonds, angles, dihedrals, and pair interactions.
#
# Example usage:
# from molpy.potential.bond import Harmonic
# from molpy.potential.angle import Harmonic
# from molpy.potential.pair import LJ126, CoulCut
#
# bond_pot = Harmonic(k=100.0, r0=1.5)
# angle_pot = Harmonic(k=50.0, theta0=109.47)
# lj_pot = LJ126(epsilon=0.1, sigma=3.4)
# coul_pot = CoulCut()

print("Potential module provides force field functions")

# The potential module provides force field potential functions # for bonds, angles, dihedrals, and pair interactions. # # Example usage: # from molpy.potential.bond import Harmonic # from molpy.potential.angle import Harmonic # from molpy.potential.pair import LJ126, CoulCut # # bond_pot = Harmonic(k=100.0, r0=1.5) # angle_pot = Harmonic(k=50.0, theta0=109.47) # lj_pot = LJ126(epsilon=0.1, sigma=3.4) # coul_pot = CoulCut() print("Potential module provides force field functions")

Potential module provides force field functions