20 lines
579 B
Python
Executable File
20 lines
579 B
Python
Executable File
#!/usr/bin/env python
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from tabulate import DihedralTabulate
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################################################################################
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import math
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def harmonic_energy(phi):
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k = 100.0
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# the force constant in LAMMPS is in energy per radians^2 so convert from degrees to radians
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deg2rad = math.pi / 180.0
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f = k * (1 - math.cos(2.0 * deg2rad * phi))
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return f
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################################################################################
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if __name__ == "__main__":
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dtable = DihedralTabulate(harmonic_energy, units='metal')
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dtable.run('HARM')
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