Free energy calculations from adaptive molecular dynamics simulations with adiabatic reweighting

Lingling Cao; Gabriel Stoltz; Tony Lelièvre; Mihai-Cosmin Marinica; Manuel Athènes

doi:10.1063/1.4866811

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arXiv · 1310.1300

Free energy calculations from adaptive molecular dynamics simulations with adiabatic reweighting

Lingling Cao·Gabriel Stoltz·Tony Lelièvre·Mihai-Cosmin Marinica·Manuel Athènes

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Abstract

We propose an adiabatic reweighting algorithm for computing the free energy along an external parameter from adaptive molecular dynamics simulations. The adaptive bias is estimated using Bayes identity and information from all the sampled configurations. We apply the algorithm to a structural transition in a cluster and to the migration of a crystalline defect along a reaction coordinate. Compared to standard adaptive molecular dynamics, we observe an acceleration of convergence. With the aid of the algorithm, it is also possible to iteratively construct the free energy along the reaction coordinate without having to differentiate the gradient of the reaction coordinate or any biasing potential.

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Lingling Cao, Gabriel Stoltz, Tony Lelièvre, Mihai-Cosmin Marinica, Manuel Athènes. 2014-04-07. Free energy calculations from adaptive molecular dynamics simulations with adiabatic reweighting. https://doi.org/10.1063/1.4866811

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