An automated framework to evaluate effective interactionparameters for dissipative particle dynamics simulations basedon the fragment molecular orbital (FMO) method

摘要

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).