Replica exchange Hamiltonian swaps as bias#90
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pdobbelaere merged 8 commits intomolmod:mainfrom Jun 30, 2025
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In i-Pi REX, force components under the
<forces>tag are not swapped between replicas. Only force components under the<bias>tag can be exchanged (along with ensemble variables).Here, we check the Hamiltonian of every replica, listing shared components (e.g.,
MACEHamiltonian) under<forces>and specific components (e.g., umbrellaPlumedHamiltonian) under<bias>.fixes #87