Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
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An automated framework to evaluate effective interactionparameters for dissipative particle dynamics simulations basedon the fragment molecular orbital (FMO) method
Koji OKUWAKIHideo DOIYuji MOCHIZUKI
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2018 Volume 17 Issue 2 Pages 102-109

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Abstract

For most molecular simulations, a set of effective interaction parameters should be prepared before doing the actual calculations, and the accuracy of the results should depend on the reliability of the used parameters. Recently, we have developed the framework and automated workflow system to evaluate the effective interaction parameters for dissipative particle dynamics (DPD) simulations, based on the fragment molecular orbital (FMO) method. Since the FMO calculation is of ab initio type, the present system is generally applicable to many organic molecules associated with polymeric materials. In this paper, we report the purpose of the development, the theoretical background, and the outline of the software system named FCEWS (FMO-based Chi-parameter Evaluation Workflow System).

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© 2018 Society of Computer Chemistry, Japan
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