Deriving effective mesoscale potentials from atomistic simulations

Details Deriving effective mesoscale potentials from atomistic simulations Deriving effective mesoscale potentials from atomistic simulations

2002-11-20

arxiv.org/abs/cond-mat/0211454v1

Physics

Condensed Matter

Soft Condensed Matter

32 pages including 12 figures

Scientific paper

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 (simulated) 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 poly (isoprene) (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.

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