Berlin 2015 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 38: Computational Physics of Soft Matter I
CPP 38.3: Talk
Wednesday, March 18, 2015, 10:15–10:30, C 264
Relative resolution: A hybrid strategy for molecular modeling — •Aviel Chaimovich1, Kurt Kremer1, and Christine Peter2 — 1Max-Planck-Institut für Polymerforschung, Mainz — 2University of Konstanz, Konstanz
Over the past decade, hybrid strategies, which switch from a full-atomistic (FA) to a coarse-grained (CG) description in terms of a spatial coordinate, have become numerous [1-4]. Concurrently, parametrization procedures, which aim at generating an optimal CG model given a reference FA model, have also become common [5]. In this work, we develop a hybrid strategy which naturally attains a very efficient parametrization scheme. Our approach appears to be especially powerful for modeling multi-component mixtures.
[1] M. Praprotnik, L. Delle Site, and K. Kremer. The Journal of Chemical Physics, 123(22):224106, 2005.
[2] C. F. Abrams. The Journal of Chemical Physics, 123(23):234101, 2005.
[3] B. Ensing et al. Journal of Chemical Theory and Computation, 3(3):1100-1105, 2007.
[4] R. Potestio et al. Physical Review Letters, 110(10):108301, 2013.
[5] W. G. Noid. The Journal of Chemical Physics, 139(9):090901, 2013.