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Update README.md to clarify optimization criteria (#374)
* Update README.md to clarify optimization criteria Unfortunately the dataset was created with an incorrect description that the procedure used the 'GAU_LOOSE' convergence criteria. In fact, the default 'GAU' is used. This PR updates the description adn clarifies for future viewers. * Update submissions/2023-11-02-OpenFF-multi-Br-ESP-Fragment-Conformers-v1.0/README.md
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submissions/2023-11-02-OpenFF-multi-Br-ESP-Fragment-Conformers-v1.0/README.md

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@@ -9,9 +9,10 @@ For each molecule, a set of up to 5 conformers were generated by:
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* generating a set of up to 1000 conformers with a RMS cutoff of 0.5 Å using the OpenEye backend of the OpenFF toolkit
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* applying ELF conformer selection (max 5 conformers) using OpenEye
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Each conformer will be converged according to the 'GAU_LOOSE' criteria.
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We only save the results (gradient, wavefunction, etc.) for the final conformation in each optimization trajectory to reduce storage requirements.
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In the original submission and in the dataset, we incorrectly described the protocol as using the 'GAU_LOOSE' convergence criteria. However, this dataset was actually optimized with the default 'GAU' criteria.
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## General information
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* Date: 2023-11-02

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