Molecular simulation of fluids with short range potentials

M Bernreuther and J Vrabec, HIGH PERFORMANCE COMPUTING ON VECTOR SYSTEMS, 187-+ (2006).

DOI: 10.1007/3-540-35074-8_13

Molecular modeling and simulation of thermophysical properties using short-range potentials covers a large variety of real simple fluids and mixtures. To study nucleation phenomena within a research project, a molecular dynamics simulation package is developed. The target platform for this software are Clusters of Workstations (CoW), like the Linux cluster Mozart with 64 dual nodes, which is available at the Institute of Parallel and Distributed Systems, or the HLRS cluster cacau, which is part of the Teraflop Workbench. The used algorithms and data structures are discussed as well as first simulation results.

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