Multi-physics Extension of OpenFMO Framework

Toshiya Takami, Jun Maki, Jun'ichi Ooba, Yuuichi Inadomi, Hiroaki Honda, Ryutaro Susukita, Koji Inoue, Taizo Kobayashi, Rie Nogita, Mutsumi Aoyagi

OpenFMO framework, an open-source software (OSS) platform for Fragment Molecular Orbital (FMO) method, is extended to multi-physics simulations (MPS). After reviewing the several FMO implementations on distributed computer environments, the subsequent development planning corresponding to MPS is presented. It is discussed which should be selected as a scientific software, lightweight and reconfigurable form or large and self-contained form.

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