materialscloud:2021.72
Published May 8, 2021 | Version v1
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Global free-energy landscapes as a smoothly joined collection of local maps

Creators

  • 1. Laboratory of Computational Science and Modeling, Institute of Materials, École Polytechnique Fédérale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland
  • 2. Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University Belfast, Belfast, BT14 7EN, United Kingdom

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Description

This repository contains the scripts that were used to run the calculations that present a new biasing technique, the Adaptive Topography of Landscape for Accelerated Sampling (ATLAS). The techinque is implemented in plumed-2.0 and the input file are included in the repository, as well as a few scripts to postprocess the calculations and reproduce the plots presented in the paper

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References

Journal reference (Paper in which the method is described and benchmarked)
F. Giberti, G. Tribello, M. Ceriotti J.Chem.TheoryComput.XXXX, XXX, XXX−XXX (in press), doi: 10.1021/acs.jctc.0c01177

Preprint (ArXiv preprint of the paper)
F. Giberti, G. Tribello, M. Ceriotti arXiv:2011.07987 [physics.chem-ph]