Bugfix Boresch Correction #258
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Previously, the correction was implemented assuming F=kx. This lead to erroneously favourable absolute free energies of binding by 1.23 kcal mol-1.
Update the restraint function docstrings, restraints tutorial, and changelog.
lohedges
approved these changes
Nov 29, 2024
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This pull request closes #248. I've updated the Boresch restraint correction to be consistent with the definitions of the restraint energies and forces as
E = k * x **2andF = 2 * k * x. To make this clear to the user, I've also updated the restraints docstrings and tutorial page to make this explicit, and have referred to the "k"s as "half force constants". This isn't the cleanest vocabulary, so please let me know if there's a better way to explain this.develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]Suggested reviewers:
@chryswoods, @lohedges
Thanks.