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Inspired by thermodynamic integration, we propose a method for thecalculation of time-independent free energy profiles from history-dependentbiased simulations via Mean Force Integration (MFI). MFI circumvents the needfor computing the ensemble average of the bias acting on the system c(t) andcan be applied to different variants of metadynamics. Moreover, MFI naturallyextends to aggregate information obtained from independent metadynamicssimulations, allowing to converge free energy surfaces without the need tosample recrossing events in a single continuous trajectory. We validate MFIagainst one- and two-dimensional analytical potentials and by computing theconformational free energy landscape of ibuprofen in the bulk of its mostcommon crystal phase.

Time-independent free energies from metadynamics via Mean Force Integration