✦ LIBER ✦

On the isolation of possible artifacts due to cubic periodic boundary conditions

✍ Scribed by M.W. Evans

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 197 KB
Volume: 59
Category: Article
ISSN: 0010-4655
DOI: 10.1016/0010-4655(90)90090-n

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✦ Synopsis

Cubic periodic boundary conditions in computer simulations of molecular dynamics may produce artifacts due to imposed °h symmetry. In this communication, group theoretical statistical mechanics is used to isolate ensemble averages which exist under °h symmetry but vanish under the Rh( 3) symmetry of an ensemble of molecules or atoms at thennodynainic equilibrium. These are artifacts of cubic periodic boundary conditions. This method allows a check on the validity of molecular dynamics computer simulations.

📜 SIMILAR VOLUMES

Investigation of artifacts due to period

Investigation of artifacts due to periodic boundary conditions

✍ Mark S.C. Reed; K.M. Flurchick 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 524 KB

Periodic boundary conditions are routinely employed in molecular dynamics simulations to simulate bulk material and remove surface effects. However, the effect of periodic boundary conditions on simulation results is not well understood. In this paper three distinct approaches are explored in an eff