ICODE-ADC/lammps
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follow the usual convention and call dihedral angle phi

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Axel Kohlmeyer
2022-12-26 16:46:59 -05:00
parent 6ccdc8df4f
commit 32347792ad
1 changed files with 2 additions and 2 deletions
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tools/tabulate/dihedral_harmonic_tabulate.py
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@ -5,11 +5,11 @@ from tabulate import DihedralTabulate
################################################################################ ################################################################################
import math import math
def harmonic_energy(theta): def harmonic_energy(phi):
k = 100.0 k = 100.0
# the force constant in LAMMPS is in energy per radians^2 so convert from degrees to radians # the force constant in LAMMPS is in energy per radians^2 so convert from degrees to radians
deg2rad = math.pi / 180.0 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 return f
################################################################################ ################################################################################