Published online on AIP The Journal of Chemical Physics –
Time-independent free energies from metadynamics via mean force integration
J. Chem. Phys. 151, 164115 (2019); https://doi.org/10.1063/1.5123498
Veselina Marinova and Matteo Salvalaglio
Inspired by thermodynamic integration, we propose a method for the calculation of time-independent free energy profiles from history-dependent biased simulations via Mean Force Integration (MFI). MFI circumvents the need for computing the ensemble average of the bias acting on the system c(t) and can be applied to different variants of metadynamics. Moreover, MFI naturally extends to aggregate information obtained from independent metadynamics simulations, allowing to converge free energy surfaces without the need to sample recrossing events in a single continuous trajectory. We validate MFI against one- and two-dimensional analytical potentials and by computing the conformational free energy landscape of ibuprofen in the bulk of its most common crystal phase.
Manuscript accepted for publication in Crystal Growth and Design –
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Natalya A Garcia, Riccardo Innocenti Malini, Colin L Freeman, Raffaella Demichelis, Paolo Raiteri, Nico A J M Sommerdijk, John H Harding and Julian D Gale
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