Understanding molecular simulation : from algorithms to applications. 2nd ed.

By D. Frenkel, Berend Smit. 2002

1,207 citations recorded by the source corpus.

View Paper: https://www.semanticscholar.org/paper/46732531808eee695d34fbd884fddcefa2301f82

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Citations in the corpus

First‐principles modeling of molecular crystals: structures and stabilities, temperature and pressure (2017, background): “Then, temperature and pressure effects are accessible via molecular dynamics (MD) simulations.(33) As most experiments are performed at constant temperature and pressure, the isothermal–isobaric (NPT) statistical ensemble should provide a picture close to reality.”
The Controlled Thermodynamic Integral for Bayesian Model Comparison (2014, methodology): “In this paper we extend the zero-variance (ZV) control variate technique, introduced in the physics literature by Assaraf and Caffarel (1999), to estimators of model evidence that are based on MCMC and thermodynamic integration (TI; Frenkel and Smit, 2002).”
Representing potential energy surfaces by high-dimensional neural network potentials (2014, background): “A mandatory condition for carrying out computer simulations using state-of-the-art molecular dynamics (MD) [1, 2] or Monte Carlo (MC) [3, 4] methods is the availability of reliable energies (and forces) for a large number of atomic configurations.”
Forward flux sampling for rare event simulations (2009, methodology): “In FFS-US, histograms obtained in an FFS simulation in the direction A → B are combined with histograms obtained with conventional umbrella sampling [1], using the interfaces as hard walls.”
From Proteins to Perturbed Hamiltonians: A Suite of Tutorials for the GROMACS-2018 Molecular Simulation Package [Article v1.0] (2019, background): “The underlying principle is called the "minimum image convention," which states that to properly calculate the force on each atom, no atom should see multiple copies of the same atom within the short-range neighbor list [3].”
Hydrogen Storage in Metal-Organic Frameworks (2012, methodology): “Gas adsorption properties can be calculated by the utilization of GCMC simulation, which is a facile method to calculate the amount of adsorbed molecules in a system with given PT values [73, 116].”
Principles of Multiscale Modeling (2012, background): “But it is not clear that dynamic quantities are produced correctly [18].”
Carbon dioxide capture: prospects for new materials. (2010, unknown): “The force fields together with the crystal structure of the frameworks are used in molecular dynamics or Monte Carlo simulations to compute the thermodynamic and transport properties.([150]) For zeolites, these methods have been very successful in predicting the adsorption and diffusion properties o”