diff --git a/tools/tabulate/dihedral_harmonic_tabulate.py b/tools/tabulate/dihedral_harmonic_tabulate.py index 29fc59dad2..8f49062e43 100755 --- a/tools/tabulate/dihedral_harmonic_tabulate.py +++ b/tools/tabulate/dihedral_harmonic_tabulate.py @@ -5,11 +5,11 @@ from tabulate import DihedralTabulate ################################################################################ import math -def harmonic_energy(theta): +def harmonic_energy(phi): k = 100.0 # the force constant in LAMMPS is in energy per radians^2 so convert from degrees to radians deg2rad = math.pi / 180.0 - f = k * (1 - math.cos(2.0 * deg2rad * theta)) + f = k * (1 - math.cos(2.0 * deg2rad * phi)) return f ################################################################################