ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

include force function in angle table example to show the need for correct unit conversion (force is energy per radian squared)

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-12-24 23:03:12 -05:00
parent a1a3a89a3d
commit 07f587ccf3
1 changed files with 11 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

13
tools/tabulate/angle_harmonic_tabulate.py
View File

@ -5,8 +5,17 @@ from tabulate import AngleTabulate
################################################################################
import math
def harmonic_force(theta):
k = 50.0
thetazero = 120.0
# the force constant in LAMMPS is in energy per radians^2 so convert from degrees to radians
deg2rad = math.pi / 180.0
t = (theta - thetazero) * deg2rad
f = -2.0 * k * t * deg2rad
return f
def harmonic_energy(theta):
k = 100.0
k = 50.0
thetazero = 120.0
# the force constant in LAMMPS is in energy per radians^2 so convert from degrees to radians
deg2rad = math.pi / 180.0
@ -17,5 +26,5 @@ def harmonic_energy(theta):
################################################################################
if __name__ == "__main__":
atable = AngleTabulate(harmonic_energy, units='real')
atable = AngleTabulate(harmonic_energy, harmonic_force, units='real')
atable.run('HARM')