The ABINIT-MP Program
Y Mochizuki, T Nakano, K Sakakura, Y Okiyama… - Recent Advances of the …, 2021 - Springer
We have been developing the ABINIT-MP program system as an original code for the
fragment molecular orbital (FMO) calculations. ABINIT-MP has several unique features such …
fragment molecular orbital (FMO) calculations. ABINIT-MP has several unique features such …
Machine learning prediction of inter-fragment interaction energies between ligand and amino-acid residues on the fragment molecular orbital calculations for Janus …
S Tokutomi, K Shimamura, K Fukuzawa… - Chemical Physics …, 2020 - Elsevier
Abstract Inter-Fragment Interaction Energies (IFIEs) obtained by Fragment Molecular Orbital
(FMO) method can quantitatively measure the effective interactions between ligand and …
(FMO) method can quantitatively measure the effective interactions between ligand and …
FMO プログラムABINIT-MP の整備状況2021
望月祐志， 中野達也， 佐藤伸哉， 坂倉耕太… - Journal of Computer …, 2021 - jstage.jst.go.jp
抄録 We have been developing the ABINIT-MP program for fragment molecular orbital
(FMO) calculations over 20 years. In 2021, the Open Version 2 series has started for large …
(FMO) calculations over 20 years. In 2021, the Open Version 2 series has started for large …
FMO プログラムABINIT-MP の整備状況2023
望月祐志， 中野達也， 坂倉耕太， 奥脇弘次… - Journal of Computer …, 2024 - jstage.jst.go.jp
抄録 In August 2023, we released the latest version of our ABINIT-MP program, Open
Version 2 Revision 8. In this version, the most commonly used FMO-MP2 calculations are …
Version 2 Revision 8. In this version, the most commonly used FMO-MP2 calculations are …
FMO プログラムABINIT-MP の整備状況2022
望月祐志， 中野達也， 坂倉耕太， 渡邊啓正… - Journal of Computer …, 2022 - jstage.jst.go.jp
抄録 We have been developing the ABINIT-MP program for fragment molecular orbital
(FMO) calculations over 20 years. Several improvements for accelerated processing were …
(FMO) calculations over 20 years. Several improvements for accelerated processing were …
FMO プログラムABINIT-MP の整備状況2020
望月祐志， 坂倉耕太， 渡邊啓正， 奥脇弘次… - Journal of Computer …, 2020 - jstage.jst.go.jp
FMOプログラムABINIT-MPの整備状況2020 Page 1 142 速報 FMOプログラムABINIT-MPの整備
状況2020 望月 祐志 a,b* , 坂倉 耕太 c , 渡邊 啓正 d , 奥脇 弘次 a , 加藤 幸一郎 e , 渡辺 尚貴 f …
状況2020 望月 祐志 a,b* , 坂倉 耕太 c , 渡邊 啓正 d , 奥脇 弘次 a , 加藤 幸一郎 e , 渡辺 尚貴 f …
ABINIT-MP Open シリーズの最新の開発状況について
望月祐志， 秋永宜伸， 坂倉耕太， 渡邊啓正… - Journal of Computer …, 2019 - jstage.jst.go.jp
抄録 We have been developing an original program named ABINIT-MP for fragment
molecular orbital (FMO) calculations. Various functionalities for interaction analyses, eg …
molecular orbital (FMO) calculations. Various functionalities for interaction analyses, eg …
FMO プログラムABINIT-MP のOakforest-PACS 上での多層並列化と性能評価
渡邊啓正， 佐藤伸哉， 坂倉耕太， 齊藤天菜… - Journal of Computer …, 2018 - jstage.jst.go.jp
抄録 The Oakforest-PACS (OFP) system is a many-core type supercomputer with Intel's
Knights Landing (KNL) processors. In this paper, we report the performance of fragment …
Knights Landing (KNL) processors. In this paper, we report the performance of fragment …