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Programs for the molecular dynamics simulation of liquids: I. Spherical Molecules with short-Ranged Interactions

✍ Scribed by David Fincham

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 40 KB
Volume: 35
Category: Article
ISSN: 0010-4655
DOI: 10.1016/s0010-4655(84)82821-0

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📜 SIMILAR VOLUMES

Programs for the molecular dynamics simu

Programs for the molecular dynamics simulation of liquids: I. Spherical molecules with short-ranged interactions

✍ David Fincham 📂 Article 📅 1980 🏛 Elsevier Science 🌐 English ⚖ 728 KB

## Method of solution University of Belfast, N. Ireland (see application form in this A system of a few hundred molecules is simulated. The equaissue) tions of motion are solved in a series of time steps, at each of which the force on each mole~ule, due to its interaction with Computer: CDC 7600;I

Molecular dynamics simulations of water

Molecular dynamics simulations of water with Ewald summation for the long range electrostatic interactions

✍ Mahfoud Belhadj; Howard E. Alper; Ronald M. Levy 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 713 KB

The use of a partial charge version of the Ewald sum method to treat long range electrostatic interactions in molecular dynamics simulations of water has been investigated. The orientational structure and energetic properties of the liquid have been studied for several choices of Ewald sum parameter