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Rethinking Metadynamics

Michele Invernizzi1*, Michele Parrinello2*

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

* Corresponding authors emails: michele.invernizzi@phys.chem.ethz.ch, michele.parrinello@phys.chem.ethz.ch
DOI10.24435/materialscloud:2019.0063/v2 [version v2]

Publication date: Mar 24, 2020

How to cite this record

Michele Invernizzi, Michele Parrinello, Rethinking Metadynamics, Materials Cloud Archive 2019.0063/v2 (2020), doi: 10.24435/materialscloud:2019.0063/v2.

Description

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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File name Size Description
README.txt
MD5md5:4aa3fe6295bce4d52749e215936da0d7
629 Bytes basic information
figures.zip
MD5md5:a5b6db8eb8513a348c2bfb64962d028c
7.9 MiB all the data used to produce the figures in the paper
OPES.zip
MD5md5:a0cbe720bd56304b58fe979c4fe1a926
102.8 KiB all the input files and scripts to reproduce the results in the paper

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Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
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Keywords

enhanced sampling free energy umbrella sampling MARVEL/DD1 ERC