标题
Adaptive coupling of a deep neural network potential to a classical force field
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 149, Issue 15, Pages 154107
出版商
AIP Publishing
发表日期
2018-10-17
DOI
10.1063/1.5042714
参考文献
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- A Posteriori Error Control for Three Typical Force-Based Atomistic-to-Continuum Coupling Methods for an Atomistic Chain
- (2019) Hao Wang Numerical Mathematics-Theory Methods and Applications
- DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics
- (2018) Han Wang et al. COMPUTER PHYSICS COMMUNICATIONS
- Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics
- (2018) Linfeng Zhang et al. PHYSICAL REVIEW LETTERS
- Molecular systems with open boundaries: Theory and simulation
- (2017) Luigi Delle Site et al. PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS
- ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
- (2017) J. S. Smith et al. Chemical Science
- Quantum-chemical insights from deep tensor neural networks
- (2017) Kristof T. Schütt et al. Nature Communications
- Machine learning of accurate energy-conserving molecular force fields
- (2017) Stefan Chmiela et al. Science Advances
- Sampling the isothermal-isobaric ensemble by Langevin dynamics
- (2016) Xingyu Gao et al. JOURNAL OF CHEMICAL PHYSICS
- How van der Waals interactions determine the unique properties of water
- (2016) Tobias Morawietz et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Adaptive resolution simulation in equilibrium and beyond
- (2015) H. Wang et al. European Physical Journal-Special Topics
- Path integral molecular dynamics within the grand canonical-like adaptive resolution technique: Simulation of liquid water
- (2015) Animesh Agarwal et al. JOURNAL OF CHEMICAL PHYSICS
- The adaptive buffered force QM/MM method in the CP2K and AMBER software packages
- (2015) Letif Mones et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Molecular dynamics in a grand ensemble: Bergmann–Lebowitz model and adaptive resolution simulation
- (2015) Animesh Agarwal et al. NEW JOURNAL OF PHYSICS
- GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
- (2013) Sander Pronk et al. BIOINFORMATICS
- Theory-based benchmarking of the blended force-based quasicontinuum method
- (2013) Xingjie Helen Li et al. COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
- Tests of an Adaptive QM/MM Calculation on Free Energy Profiles of Chemical Reactions in Solution
- (2013) Csilla Várnai et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Grand-Canonical-like Molecular-Dynamics Simulations by Using an Adaptive-Resolution Technique
- (2013) Han Wang et al. Physical Review X
- Convergence of a Force-Based Hybrid Method in Three Dimensions
- (2012) Jianfeng Lu et al. COMMUNICATIONS ON PURE AND APPLIED MATHEMATICS
- Adaptive Resolution Simulation (AdResS): A Smooth Thermodynamic and Structural Transition from Atomistic to Coarse Grained Resolution and Vice Versa in a Grand Canonical Fashion
- (2012) Han Wang et al. Journal of Chemical Theory and Computation
- Positive Definiteness of the Blended Force-Based Quasicontinuum Method
- (2012) Xingjie Helen Li et al. MULTISCALE MODELING & SIMULATION
- Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir
- (2012) S. Fritsch et al. PHYSICAL REVIEW LETTERS
- Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
- (2012) Matthias Rupp et al. PHYSICAL REVIEW LETTERS
- QM/MM simulation of liquid water with an adaptive quantum region
- (2011) Noam Bernstein et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide
- (2011) Nongnuch Artrith et al. PHYSICAL REVIEW B
- Classical to Path-Integral Adaptive Resolution in Molecular Simulation: Towards a Smooth Quantum-Classical Coupling
- (2010) A. B. Poma et al. PHYSICAL REVIEW LETTERS
- Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
- (2010) Albert P. Bartók et al. PHYSICAL REVIEW LETTERS
- Hybrid atomistic simulation methods for materials systems
- (2009) N Bernstein et al. REPORTS ON PROGRESS IN PHYSICS
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