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PAICS - parallelized ab initio calculation system based on FMO

Parallelized ab initio Calculation System based on FMO. PAICSを使った研究論文が Int. J. Quantum Chem. の表紙に掲載されました Volume 118 Issue 8. PAICSのユーザー登録数が、 国内79件 うち企業22件 、海外73件、計152件.

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PAICS - parallelized ab initio calculation system based on FMO | paics.net Reviews

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Parallelized ab initio Calculation System based on FMO. PAICSを使った研究論文が Int. J. Quantum Chem. の表紙に掲載されました Volume 118 Issue 8. PAICSのユーザー登録数が、 国内79件 うち企業22件 、海外73件、計152件.

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PAICS - parallelized ab initio calculation system based on FMO

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Parallelized ab initio Calculation System based on FMO. A paper using PAICS, "A Minimal Implementation of the AMBER-PAICS Interface for Ab Initio FMO-QM/MM-MD Simulation". Was published in Bull. Chem. Soc. Jap. A paper using PAICS, "Theoretical study of the two binding modes between lysozyme and tri-NAG with an explicit solvent model based on the fragment molecular orbital method". Was published in Chem. Phys. Phys. Chem. The source code is open to the public free of charge togeter with an English manual.

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去る3月23、24日に行われた文部科学省HPCI戦略プログラム 分野4次世代ものづくり シンポジウム 最終成果報告会 のレポートをお届けします。 まず、分野4統括責任者の加藤千幸教授 東京大学生産技術研究所 革新的シミュレーション研究センター長 より、プロジェクトの所定の目標を達成したことが宣言されました。 課題1 輸送機器 流体機器の流体制御による革新的高効率化 低騒音化に関する研究開発. 課題責任者の藤井孝藏教授 東京理科大学、JAXA宇宙科学研究所 は、この研究を通じて示したかったのは 計算機の中で新しいアイデアを試す ことである、という話から発表を始めました。 シリコンカーバイド(SiC)やグラフェンといった新しい材料を採用したデバイスの開発に、従来のシリコンベースの技術を適用するのは難しいため、今まさに新しい知見が求められていると、課題責任者の大野隆央氏 物質 材料研究機構NIMS特命研究員 は研究開発の背景を説明しました。 京の525万ノード時間を使って16,320回の衝突シミュレーションを行う過程で、 予測はしていたが本当にあるのかわからなかった解 が見つかったといいます。 また、フラグメ...

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PAICS - parallelized ab initio calculation system based on FMO

Parallelized ab initio Calculation System based on FMO. PAICSを使った研究論文が Int. J. Quantum Chem. の表紙に掲載されました Volume 118 Issue 8. PAICSのユーザー登録数が、 国内79件 うち企業22件 、海外73件、計152件.

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