Advances in computational studies of the liquid–liquid transition in water and water-like models
There has been uninterrupted interest in supercooled water ever since the pioneering
experiments of Speedy and Angell revealed sharp increases in this substance's response …
experiments of Speedy and Angell revealed sharp increases in this substance's response …
CHARMM: the biomolecular simulation program
BR Brooks, CL Brooks III… - Journal of …, 2009 - Wiley Online Library
Abstract CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and
widely used molecular simulation program. It has been developed over the last three …
widely used molecular simulation program. It has been developed over the last three …
On-the-fly active learning of interatomic potentials for large-scale atomistic simulations
R Jinnouchi, K Miwa, F Karsai, G Kresse… - The Journal of …, 2020 - ACS Publications
The on-the-fly generation of machine-learning force fields by active-learning schemes
attracts a great deal of attention in the community of atomistic simulations. The algorithms …
attracts a great deal of attention in the community of atomistic simulations. The algorithms …
[图书][B] Monte Carlo simulation in statistical physics
K Binder, DW Heermann, K Binder - 1992 - Springer
Roughly at the time (1987) when the manuscript for the first three chapters of the present
book was completed, several breakthroughs occurred. They had a profound influence on the …
book was completed, several breakthroughs occurred. They had a profound influence on the …
Rapid estimation of elastic constants by molecular dynamics simulation under constant stress
Molecular simulations, when they are used to understand properties characterizing the
mechanical strength of solid materials, such as stress-strain relation or Born stability …
mechanical strength of solid materials, such as stress-strain relation or Born stability …
[图书][B] Machine learning with neural networks: an introduction for scientists and engineers
B Mehlig - 2021 - books.google.com
This modern and self-contained book offers a clear and accessible introduction to the
important topic of machine learning with neural networks. In addition to describing the …
important topic of machine learning with neural networks. In addition to describing the …
[图书][B] Markov chain Monte Carlo simulations and their statistical analysis: with web-based Fortran code
BA Berg - 2004 - books.google.com
This book teaches modern Markov chain Monte Carlo (MC) simulation techniques step by
step. The material should be accessible to advanced undergraduate students and is suitable …
step. The material should be accessible to advanced undergraduate students and is suitable …
Texts in Computational Science and Engineering
The rapid development of parallel computing systems made it possible to recreate and
predict physical processes on computers. Nowadays, computer simulations complement …
predict physical processes on computers. Nowadays, computer simulations complement …
A direct approach to conformational dynamics based on hybrid Monte Carlo
C Schütte, A Fischer, W Huisinga… - Journal of Computational …, 1999 - Elsevier
Recently, a novel concept for the computation ofessentialfeatures of the dynamics of
Hamiltonian systems (such as molecular dynamics) has been proposed. The realization of …
Hamiltonian systems (such as molecular dynamics) has been proposed. The realization of …
The Nosé–Poincaré method for constant temperature molecular dynamics
We present a new extended phase space method for constant temperature (canonical
ensemble) molecular dynamics. Our starting point is the Hamiltonian introduced by Nosé to …
ensemble) molecular dynamics. Our starting point is the Hamiltonian introduced by Nosé to …