Nuclear Quantum Effects in Liquid Water at Near Classical Computational Cost Using the Adaptive Quantum Thermal Bath-Reference-Cited by-同舟云学术

Nuclear Quantum Effects in Liquid Water at Near Classical Computational Cost Using the Adaptive Quantum Thermal Bath

Published:2021-08-24 Issue:34 Volume:12 Page:8285-8291
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Mauger Nastasia¹,Plé Thomas²,Lagardère Louis¹,Bonella Sara³^ORCID,Mangaud Étienne²,Piquemal Jean-Philip¹⁴⁵^ORCID,Huppert Simon²^ORCID

Affiliation:

1. Sorbonne Université, LCT, UMR 7616 CNRS, F-75005 Paris, France

2. CNRS, Sorbonne Université, Institut des NanoSciences de Paris, UMR 7588, 4 Place Jussieu, F-75005 Paris, France

3. CECAM Centre Européen de Calcul Atomique et Moléculaire, École Polytechnique Fédérale de Lausanne, Batochimie, Avenue Forel 2, 1015 Lausanne, Switzerland

4. Institut Universitaire de France, 75005 Paris, France

5. Department of Biomedical Engineering, The University of Texas at Austin, Austin, Texas 78712, United States

Funder

Grand Ã?quipement National De Calcul Intensif

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.1c01722

Reference72 articles.

1. Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems

2. Network of coupled promoting motions in enzyme catalysis

3. Portable Implementation of a Quantum Thermal Bath for Molecular Dynamics Simulations

4. Computing Wigner distributions and time correlation functions using the quantum thermal bath method: application to proton transfer spectroscopy

5. Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics

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