We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered in molecular dynamics simulations is reduced while conserving as many properties of the original substance as possible. We address the problem of finding nonbonded interaction parameters which reproduce structural properties from experiment or atomistic simulations. The approach consists of optimizing automatically nonbonded parameters using the simplex algorithm to fit structural properties like the radial distribution function as target functions. Moreover, any mix of structural and thermodynamic properties can be included in the target function. Different spherically symmetric inter-particle potentials are discussed. Besides demonstrating the method for Lennard-Jones liquids, it is applied to several more complex molecular liquids such as diphenyl carbonate, tetrahydrofurane, and monomers of poly(isoprene).
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15 October 2000
Research Article|
October 15 2000
Coarse graining of nonbonded inter-particle potentials using automatic simplex optimization to fit structural properties Available to Purchase
Hendrik Meyer;
Hendrik Meyer
Max-Planck-Institut für Polymerforschung, 55021 Mainz, Germany
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Oliver Biermann;
Oliver Biermann
Max-Planck-Institut für Polymerforschung, 55021 Mainz, Germany
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Roland Faller;
Roland Faller
Max-Planck-Institut für Polymerforschung, 55021 Mainz, Germany
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Dirk Reith;
Dirk Reith
Max-Planck-Institut für Polymerforschung, 55021 Mainz, Germany
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Florian Müller-Plathe
Florian Müller-Plathe
Max-Planck-Institut für Polymerforschung, 55021 Mainz, Germany
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Hendrik Meyer
Max-Planck-Institut für Polymerforschung, 55021 Mainz, Germany
Oliver Biermann
Max-Planck-Institut für Polymerforschung, 55021 Mainz, Germany
Roland Faller
Max-Planck-Institut für Polymerforschung, 55021 Mainz, Germany
Dirk Reith
Max-Planck-Institut für Polymerforschung, 55021 Mainz, Germany
Florian Müller-Plathe
Max-Planck-Institut für Polymerforschung, 55021 Mainz, Germany
J. Chem. Phys. 113, 6264–6275 (2000)
Article history
Received:
May 26 2000
Accepted:
July 20 2000
Citation
Hendrik Meyer, Oliver Biermann, Roland Faller, Dirk Reith, Florian Müller-Plathe; Coarse graining of nonbonded inter-particle potentials using automatic simplex optimization to fit structural properties. J. Chem. Phys. 15 October 2000; 113 (15): 6264–6275. https://doi.org/10.1063/1.1308542
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