Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions
نویسندگان
چکیده
منابع مشابه
Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions.
For inhomogeneous systems with interfaces, the inclusion of long-range dispersion interactions is necessary to achieve consistency between molecular simulation calculations and experimental results. For accurate and efficient incorporation of these contributions, we have implemented a particle-particle particle-mesh Ewald solver for dispersion (r(-6)) interactions into the LAMMPS molecular dyna...
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The parallel implementation of a molecular dynamics code suitable for simulationof general molecular systems using spatial{decomposition methods is discussed. Long-range Coulombic forces are computed using a particle-mesh Ewald (PPPM) technique. A multiple{timescale integration method known as rRESPA is also used to improve the computational eeciency. The load{balancing and interprocessor commu...
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In this work, we develop the accurate error estimates for three state-of-art algorithms of long-range electrostatic interaction in inhomogeneous and correlated molecular systems. They are the Ewald summation, the smooth particle mesh Ewald (SPME) and the staggered mesh Ewald methods. Two branches of force computation, namely the ik- and analytical differentiation, are considered. All the estima...
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This paper focuses on the implementation and the performance analysis of a smooth particle mesh Ewald method on several parallel computers. We present the details of the algorithms and our implementation that are used to optimize parallel efficiency on such parallel computers. © 2007 Elsevier B.V. All rights reserved. PACS: 02.70.Ns; 07.05.Tp
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2012
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4764089