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[BUG] Integer QM charge check too stringent #294

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lohedges opened this issue Feb 13, 2025 · 0 comments
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[BUG] Integer QM charge check too stringent #294

lohedges opened this issue Feb 13, 2025 · 0 comments
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The integer charge check in the sire.qm sub-package is a little too stringent. This should probably be reduced to something like 1e-2. In addition, we need to be able to redistribute the charge for isolated QM regions, e.g. small molecules. At present, the code only works when the QM region is part of a larger entity.

@lohedges lohedges added the bug Something isn't working label Feb 13, 2025
@lohedges lohedges self-assigned this Feb 13, 2025
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