Deriving effective mesoscale potentials from atomistic simulations

We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the differences in the potentials of mean force between the distribution functions generated from a guessed potential and the...

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Bibliographic Details
Published in:Journal of computational chemistry 2003-10, Vol.24 (13), p.1624-1636
Main Authors: Reith, Dirk, Pütz, Mathias, Müller-Plathe, Florian
Format: Article
Language:English
Subjects:
automatic parameterization
mesoscopic potential
polymers
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Summary:We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the differences in the potentials of mean force between the distribution functions generated from a guessed potential and the true distribution functions to improve the effective potential successively. The optimization algorithm is very powerful: convergence is reached for every trial function in few iterations. As an extensive test case we coarse‐grained an atomistic all‐atom model of polyisoprene (PI) using a 13:1 reduction of the degrees of freedom. This procedure was performed for PI solutions as well as for a PI melt. Comparisons of the obtained force fields are drawn. They prove that it is not possible to use a single force field for different concentration regimes. © 2003 Wiley Periodicals, Inc. J Comput Chem 13: 1624–1636, 2003
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.10307