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nlesc-nano / auto-FOX

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
GNU Lesser General Public License v3.0
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angular distribution function - periodic boundary conditions #304

Open bananenpampe opened 5 months ago

bananenpampe commented 5 months ago

I am computing the angular distribution function for a system with and without periodic boundary conditions. I am under the impression, that when periodic boundary conditions are enforced, there are artifacts introduced for small angles.


frames = ase.io.read("test.xyz",index="::5")
for frame in frames:
    frame.wrap(eps=1e-12)

mol = MultiMolecule.from_ase(frames)
adf = mol.init_adf(r_max="3.73", weight=None)

# or  adf = mol.init_adf(r_max="3.73", weight=None, periodic="xyz")

output output_w_pbc