root / ase / test / dimer.py @ 13
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from ase import Atom, Atoms |
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from ase.calculators.lj import LennardJones |
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from ase.constraints import FixBondLength |
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dimer = Atoms([Atom('X', (0, 0, 0)), |
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Atom('X', (0, 0, 1))], |
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calculator=LennardJones(), |
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constraint=FixBondLength(0, 1)) |
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print dimer.get_forces()
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print dimer.positions
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dimer.positions[:] += 0.1
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print dimer.positions
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dimer.positions[:, 2] += 5.1 |
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print dimer.positions
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dimer.positions[:] = [(1,2,3),(4,5,6)] |
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print dimer.positions
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dimer.set_positions([(1,2,3),(4,5,6.2)]) |
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print dimer.positions
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