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Support for setting up and analysing non equilibrium free energy calculations #535

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Support for setting up and analysing non equilibrium free energy calculations#535
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roadmapPlanned features and enhancements

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@lohedges
lohedges
opened on Jul 22, 2026

We already have support for non-equilibrium switching simulations for QM(ML)/MM using the Sire QM interface. We should explore how to support these types of simulation more generally across different engines.

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  1. lohedges
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    roadmapPlanned features and enhancements
    on Jul 22, 2026
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