Fix bug when computing reduced potential in multiple states #385
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When the thermodynamic parameter appeared in multiple forces that were separated into different force groups, the current algorithm considered only the first force group and the reduced potential was computed incorrectly.
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Thanks! Can you comment what impact this might have had on existing calculations? |
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This has no impact on our calculations because the current implementation of |
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This fixes a bug affecting
reduced_potential_at_states()when computing the reduced potential of systems in differentGlobalParameterStates when the same alchemical parameter appeared in force objects split in different force groups.