Journal•ISSN: 0892-7022
Molecular Simulation
Taylor & Francis
About: Molecular Simulation is an academic journal published by Taylor & Francis. The journal publishes majorly in the area(s): Molecular dynamics & Monte Carlo method. It has an ISSN identifier of 0892-7022. Over the lifetime, 3653 publications have been published receiving 56603 citations.
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TL;DR: The General Utility Lattice Program (GULP) as discussed by the authors has been extended to include the ability to simulate polymers and surfaces, as well as adding many other new features, and the current status of the program is fully documented.
Abstract: The General Utility Lattice Program (GULP) has been extended to include the ability to simulate polymers and surfaces, as well as adding many other new features, and the current status of the program is fully documented. Both the background theory is described, as well as providing a concise review of some of the previous applications in order to demonstrate the range of its use. Examples are presented of work performed using the new compatibilities of the software, including the calculation of Born effective charges, mechanical properties as a function of applied pressure, calculation of frequency-dependent dielectric data, surface reconstructions of calcite and the performance of a linear-scaling algorithm for bond-order potentials.
1,987 citations
TL;DR: In this paper, a new technique based on the standard Monte Carlo simulation method with Markov chain sampling is developed, in which a set of three dimensional particle configurations are generated that are consistent with the experimentally measured structure factor.
Abstract: We have developed a new technique, based on the standard Monte Carlo simulation method with Markov chain sampling, in which a set of three dimensional particle configurations are generated that are consistent with the experimentally measured structure factor. A(Q), and radial distribution function, g(r), of a liquid or other disordered system. Consistency is determined by a standard χ2 test using the experimental errors. No input potential is required, we present initial results for liquid argon. Since the technique can work directly from the structure factor it promises to be useful for modelling the structures of glasses or amorphous materials. It also has other advantages in multicomponent systems and as a tool for experimental data analysis.
1,394 citations
TL;DR: RASPA as discussed by the authors is a software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials, which implements the latest state-of-the-art algorithms for molecular dynamics and Monte Carlo (MC) in various ensembles including symplectic/measure-preserving integrators, Ewald summation, configurational-bias MC, continuous fractional component MC, reactive MC and Baker's minimisation.
Abstract: A new software package, RASPA, for simulating adsorption and diffusion of molecules in flexible nanoporous materials is presented. The code implements the latest state-of-the-art algorithms for molecular dynamics and Monte Carlo (MC) in various ensembles including symplectic/measure-preserving integrators, Ewald summation, configurational-bias MC, continuous fractional component MC, reactive MC and Baker's minimisation. We show example applications of RASPA in computing coexistence properties, adsorption isotherms for single and multiple components, self- and collective diffusivities, reaction systems and visualisation. The software is released under the GNU General Public License.
1,139 citations
TL;DR: In this article, a third-order algorithm for stochastic dynamics simulations is proposed, identical to the powerful molecular dynamics leap-frog algorithm in the limit of infinitely small friction coefficient.
Abstract: A third-order algorithm for stochastic dynamics (SD) simulations is proposed, identical to the powerful molecular dynamics leap-frog algorithm in the limit of infinitely small friction coefficient ...
989 citations
TL;DR: DL_POLY as discussed by the authors is a general-purpose molecular dynamics simulation package, which was developed by Daresbury Laboratory in the mid-1990s for the molecular simulation community in the United Kingdom.
Abstract: DL_POLY is a general-purpose molecular dynamics simulation package, which was developed by Daresbury Laboratory in the mid-1990s for the molecular simulation community in the United Kingdom. The package now has a world-wide user base and applications in many areas of molecular simulation. In this article we briefly review the history and design of the package and highlight some recent applications in the areas of; liquids and solutions; spectroscopy; ionic solids; molecular crystals; polymers; glasses; membranes; proteins; solid and liquid interfaces; catalysis; liquid crystals; intercalation and clathrates; and novel systems. The strengths and weaknesses of the code and its future in the near term are also discussed.
555 citations