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Abstract This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chem...

Materias / palabras clave: Materials science; Computer science; Chemistry

Materias / palabras clave: Educational technology; Computer games; Tecnología educativa; Juego educativo

Materias / palabras clave: Informática; Modelos matemáticos; Finanzas; Neural networks (Computer science); Finance; Computer simulation; Business failures; Mathematical models; Business forecasting

Materias / palabras clave: GPSS (Computer program language); Digital computer simulation; GPSS (Lenguage de programación); Simulación digital por ordenador

Materias / palabras clave: Modelos de simulación; Computadoras; Programas de computación; Computer simulation; Software; Process control; Control de procesos

Este documento presenta el diseño y la implementación de un ambiente de simulación amplio y abierto. A la herramienta obtenida se le ha dado el nombre UNVirtualLab, en donde las dos primeras letras hacen alusión dire...

Materias / palabras clave: Sistemas expertos (Informática); Probabilidades; Informática; Expert systems (Computer science); Probabilities; Computer simulation; Informatica

From the Publisher: This second edition of Modeling and Analysis includes a chapter on Simulation in Manufacturing Systems and examples. The text is designed for a one-term or two-quarter course in simulation offered in ...

GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules. It provides a rich set of calculation types, preparation and analysis too...

First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory. Here I look at the basics of the suject, give a...

Since the classical molecular dynamics simulator LAMMPS was released as an open source code in 2004, it has become a widely-used tool for particle-based modeling of materials at length scales ranging from atomic to mesos...

Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent the system's overall structure. In order that the simu...

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, a...

CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on molecules of biological inte...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTExact stochastic simulation of coupled chemical reactionsDaniel T. GillespieCite this: J. Phys. Chem. 1977, 81, 25, 2340–2361Publication Date (Print):December 1, 1977Publicat...

Molecular simulation is an extremely useful, but computationally very expensive tool for studies of chemical and biomolecular systems. Here, we present a new implementation of our molecular simulation toolkit GROMACS whi...

The Gibbs sampler, the algorithm of Metropolis and similar iterative simulation methods are potentially very helpful for summarizing multivariate distributions. Used naively, however, iterative simulation can give mislea...

In this article, we present a new LINear Constraint Solver (LINCS) for molecular simulations with bond constraints. The algorithm is inherently stable, as the constraints themselves are reset instead of derivatives of th...

Watershed models are powerful tools for simulating the effect of watershed processes and management on soil and water resources. However, no comprehensive guidance is available to facilitate model evaluation in terms of ...

We describe the development, current features, and some directions for future development of the Amber package of computer programs. This package evolved from a program that was constructed in the late 1970s to do Assist...

The Open Visualization Tool (OVITO) is a new 3D visualization software designed for post-processing atomistic data obtained from molecular dynamics or Monte Carlo simulations. Unique analysis, editing and animations func...

We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the o...

Preface to the Fourth Edition. 1 Biomechanics as an Interdiscipline. 1.0 Introduction. 1.1 Measurement, Description, Analysis, and Assessment. 1.2 Biomechanics and its Relationship with Physiology and Anatomy. 1.3 Scope ...