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Description of the Change
In a discussion with coauthors in 2023-Apr, the sample_b() routine should expand the number of conformers going into the MIQP round --- each conformer turns into 5 conformers with differing B-factors.
Release Notes
Fixed an issue where B-factor sampling reduced the number of conformers.
Pull Request Checklist
devbranch?Exceptions will be made for urgent bugfixes.
dev?If not, please rebase your PR onto the most recent
devtip.Explain to a new user by completing the sentence: 'This PR will: ...'
Description of the Change
In a discussion with coauthors in 2023-Apr, the sample_b() routine should expand the number of conformers going into the MIQP round --- each conformer turns into 5 conformers with differing B-factors.
Release Notes