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Bugfix LJ Correction#425

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fjclark wants to merge 5 commits intomichellab:develmichellab/Sire:develfrom fjclark:bugfix_lj_corfjclark/Sire:bugfix_lj_corCopy head branch name to clipboard

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Commits on Jan 12, 2023

• Fix imports for LJCutoff [ci skip]

  fjclark

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  a5cef07

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• Fix typo [ci skip]

  fjclark

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  f9b5cd7

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• Fix search for solvent molecule so that protein can not be selected, and that all molecules are searched (first and last molecules could both be non-solvent) [ci skip]

  fjclark

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  366f0e9

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Commits on Jan 13, 2023

• Subtract mean from free energies to avoid overflow during exponential averaging [ci skip]

  fjclark

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  859a60b

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• Add return value to runLambda and modify resolveParameters to allow testing of LJ correction [ci skip]

  fjclark

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  0cdb133

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