Metadynamics with Discriminants: A Tool for Understanding Chemistry-Reference-Cited by-同舟云学术

Metadynamics with Discriminants: A Tool for Understanding Chemistry

Published:2018-09-17 Issue:10 Volume:14 Page:5040-5044
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Piccini GiovanniMaria¹²^ORCID,Mendels Dan¹²^ORCID,Parrinello Michele¹²

Affiliation:

1. Department of Chemistry and Applied Biosciences, ETH Zurich, c/o USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Ticino, Switzerland

2. Facoltá di Informatica, Instituto di Scienze Computationali, Universit’a della Svizzera italiana (USI), Via Giuseppe Buffi 13, CH-6900, Lugano, Ticino, Switzerland

Funder

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00634

Reference27 articles.

1. Collective Variables from Local Fluctuations

2. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling

3. Escaping free-energy minima

4. Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

5. Enhancing Important Fluctuations: Rare Events and Metadynamics from a Conceptual Viewpoint

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