Marinova, V;
Salvalaglio, M;
(2019)
Time-independent free energies from metadynamics via Mean Force Integration.
Journal of Chemical Physics
(In press).
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Abstract
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 from ensembles of independent simulations, 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.
| Type: | Article |
|---|---|
| Title: | Time-independent free energies from metadynamics via Mean Force Integration |
| Open access status: | An open access version is available from UCL Discovery |
| Publisher version: | https://aip.scitation.org/journal/jcp |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10083160 |
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