Dresden 2003 – wissenschaftliches Programm
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SYCN: Computational nanoscience - from materials to biology
SYCN 102: Computational Nanoscience: From Materials to Biology (Poster, gemeinsam mit SYSE)
SYCN 102.19: Poster
Dienstag, 25. März 2003, 19:00–21:00, ZEU/160
A fast multipole method combined with a reaction field for long-range electrostatics in molecular dynamics simulations: The effects of truncation on the properties of water — •Gerald Mathias, Bernhard Egwolf, Marco Nonella und Paul Tavan — Sektion Physik, LMU München, Oettingenstr. 67, D-80538 München, Germany
We present a combination of the structure adapted multipole method with a reaction field (RF) correction for the efficient evaluation of electrostatic interactions in molecular dynamics simulations under periodic boundary conditions [1]. The algorithm switches from an explicit electrostatics evaluation to a continuum description by a physically motivated switching function at the maximal distance that is consistent with the minimum image convention.
The algorithm is used to examine the dependence of correlation functions on the truncation radius Rc in the three point transferable intermolecular potential (TIP3P) water model. Our simulations used either the RF correction or a straight cutoff and values of Rc up to 40 Å. In the RF setting, the correlation functions converge for increasing Rc. In the straight cutoff case no convergence is found. Here, in particular, the dipole-dipole correlation functions become completely artificial.
[1] G. Mathias, B. Egwolf, M. Nonella, and P. Tavan, J. Chem. Phys., (submitted 2002)