In Quest of Optimal Algorithms for Molecular Dynamics Simulation of Surface Phenomena
J. Mościński, W. Alda, M. Bargiel, M. Bubak, W. Dzwinel, J. Kitowski, E. Mościńska and Z. Skotniczny
Academy of Mining and Metallurgy, Institute of Computer Science, Al. Mickiewicza 30, 30-059 Kraków, Poland
Received: March 21, 1991
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In this paper we present short-range molecular dynamics algorithms and programs elaborated for sequential and vector computer architectures. They are suitable for investigations of surface and subsurface layer properties which require of about 105 molecules in a computational box.
DOI: 10.12693/APhysPolA.80.649
PACS numbers: 02.70.+d, 64.70.Fx, 68.10.La