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Improvements to pathway interpolation with NEB #10

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logsdail opened this issue Mar 20, 2020 · 2 comments
Open

Improvements to pathway interpolation with NEB #10

logsdail opened this issue Mar 20, 2020 · 2 comments
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@ikowalec

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@logsdail
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Are there progressions beyond linear and IDPP to use, e.g. by interpolating bond lengths (Dave Willock's idea?)
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ikowalec commented Aug 24, 2021 •
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New interpolation methods in ASE can incorporate constraints, so bond_length_scan.py might be obsolete, this needs testing

@ikowalec ikowalec self-assigned this Aug 24, 2021
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logsdail commented Aug 25, 2021 via email

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