Periodic boundary conditions in GFN-FF #929
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resolves merge conflict
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* Implementation of periodic boundary conditions for GFN-FF "--gfnff" and scaled version "--mcgfnff" for molecular crystals Co-authored-by: Marcel Stahn <[email protected]> Signed-off-by: Johannes Gorges <[email protected]>
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Periodic boundary conditions are now available in xtb when using either the
--gfnffor--mcgfnffcommand line argument. Here, GFN-FF refers to the original parameterization, and mcGFN-FF to a version with scaled non-covalent interactions for molecular crystals. As with other methods, the lattice parameters have to be present in the input file in order for xtb to recognize a periodic system.