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Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions | | Rolf E. Isele-Holder
; Wayne Mitchell
; Ahmed E. Ismail
; | | Date: |
30 Oct 2012 | | Abstract: | 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 (PPPM) Ewald solver for dispersion ($r^{-6}$) interactions into
the LAMMPS molecular dynamics package. We demonstrate that the solver’s
$mathcal{O}(Nlog N)$ scaling behavior allows its application to large-scale
simulations. We carefully determine a set of parameters for the solver that
provides accurate results and efficient computation. We perform a series of
simulations with Lennard-Jones particles, SPC/E water, and hexane to show that
with our choice of parameters the dependence of physical results on the chosen
cutoff radius is removed. Physical results and computation time of these
simulations are compared to results obtained using either a plain cutoff or a
traditional Ewald sum for dispersion. | | Source: | arXiv, 1210.7995 | | Services: | Forum | Review | PDF | Favorites | |
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