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Deriving effective mesoscale potentials from atomistic simulations
Author(s) -
Reith Dirk,
Pütz Mathias,
MüllerPlathe Florian
Publication year - 2003
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10307
Subject(s) - force field (fiction) , convergence (economics) , molecular dynamics , distribution (mathematics) , distribution function , statistical physics , reduction (mathematics) , degrees of freedom (physics and chemistry) , mesoscale meteorology , mathematics , potential of mean force , physics , mathematical analysis , thermodynamics , quantum mechanics , geometry , meteorology , economics , economic growth
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

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