materialscloud:2019.0063

Authors: Michele Invernizzi^1*, Michele Parrinello^2*

1. Department of Physics, ETH Zurich c/o USI Campus, 6900 Lugano, Switzerland
2. Department of Chemistry and Applied Biosciences, ETH Zurich c/o USI Campus, 6900 Lugano, Switzerland

DOI10.24435/materialscloud:2019.0063/v2 (version v2, submitted on 24 March 2020)

Metadynamics is an enhanced sampling method of great popularity, based on the on-the-fly construction of a bias potential that is a function of a selected number of collective variables. We propose here a change in perspective that shifts the focus from the bias to the probability distribution reconstruction while retaining some of the key characteristics of metadynamics, such as flexible on-the-fly adjustments to the free energy estimate. The result is an enhanced sampling method that presents a drastic improvement in convergence speed, especially when dealing with suboptimal and/or multidimensional sets of collective variables. The method is especially robust and easy to use and in fact requires only a few simple parameters to be set, and it has a straightforward reweighting scheme to recover the statistics of the unbiased ensemble. Furthermore, it gives more control of the desired exploration of the phase space since the deposited bias is not allowed to grow indefinitely and it does not push the simulation to uninteresting high free energy regions. We demonstrate the performance of the method in a number of representative examples.

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External references

v2: 24 March 2020 [This version]

v1: 22 October 2019