Iype, E.; Hütter, M.; Jansen, A.P.J.; Gaastra -Nedea, S.V.; Rindt, C.C.M. • A submitted manuscript is the author's version of the article upon submission and before peer-review. There can be important differences between the submitted version and the official published version of record. People interested in the research are advised to contact the author for the final version of the publication, or visit the DOI to the publisher's website.• The final author version and the galley proof are versions of the publication after peer review.• The final published version features the final layout of the paper including the volume, issue and page numbers.
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Citation for published version (APA):Iype, E., Hutter, M., Jansen, A. P. J., Nedea, S. V., & Rindt, C. C. M. (2013). Parameterization of a reactive force field using a Monte Carlo algorithm. Journal of Computational Chemistry, 34(13), 1143-1154. DOI: 10.1002/jcc.23246
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Parameterization of a Reactive Force Field using a Monte Carlo algorithmIype E * , Hütter M * , Jansen A P J † , Nedea S V * , Rindt C C M * ‡ November 6, 2015
AbstractParameterization of a Molecular Dynamics force field is essential in realistically modelling the physico-chemical processes involved in a molecular system. This step is often challenging when the equations involved in describing the force field are complicated as well as when the parameters are mostly empirical. ReaxFF is one such reactive force field which uses hundreds of parameters to describe the interactions between atoms. The optimization of the parameters in ReaxFF is done such that the the properties predicted by ReaxFF matches with a set of quantum chemical or experimental data. Usually, the optimization of the parameters is done by an inefficient single parameter parabolic-search algorithm. In this study, we use a robust Metropolis Monte-Carlo algorithm with Simulated Annealing (MMC-SA) to search for the optimum parameters for the ReaxFF force field in a high-dimensional parameter space. The optimization is done against a set of quantum chemical data for M gSO 4 hydrates. The optimized force field reproduced the chemical structures, the Equations of State and the water binding curves of M gSO 4 hydrates. The transferability test o...