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Periodic boundary conditions in GFN-FF #929

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merged 49 commits into from
Feb 8, 2024
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@Thomas3R Thomas3R commented Dec 12, 2023

Periodic boundary conditions are now available in xtb when using either the --gfnff or --mcgfnff command 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.

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I have added some comments, but this looks generally good to me. Maybe take a look at your error handling.

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@Thomas3R Thomas3R merged commit 6c2a62a into grimme-lab:main Feb 8, 2024
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gorges97 pushed a commit to gorges97/xtb that referenced this pull request Mar 27, 2024
* Implementation of periodic boundary conditions for GFN-FF "--gfnff" and scaled version "--mcgfnff" for molecular crystals

Co-authored-by: Marcel Stahn <70513124+MtoLStoN@users.noreply.github.com>
Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
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