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.
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28 October 2019
Research Article|
October 25 2019
Time-independent free energies from metadynamics via mean force integration
Veselina Marinova;
Veselina Marinova
Thomas Young Centre and Department of Chemical Engineering, University College London
, London WC1E 7JE, United Kingdom
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Matteo Salvalaglio
Matteo Salvalaglio
a)
Thomas Young Centre and Department of Chemical Engineering, University College London
, London WC1E 7JE, United Kingdom
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a)
Electronic mail: m.salvalaglio@ucl.ac.uk
J. Chem. Phys. 151, 164115 (2019)
Article history
Received:
August 07 2019
Accepted:
October 06 2019
Citation
Veselina Marinova, Matteo Salvalaglio; Time-independent free energies from metadynamics via mean force integration. J. Chem. Phys. 28 October 2019; 151 (16): 164115. https://doi.org/10.1063/1.5123498
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