Enhancing scalability of the effective fragment molecular orbital method: OpenMP parallelization for MAKEFP

被引：0
|
作者：
Gunina, Anastasia [1 ]
Gordon, Mark [2 ]
机构：
[1] Ames Lab, Ames, IA USA
[2] Iowa State Univ, Ames Lab US DOE, Ames, IA USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2018年 / 255卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
355
引用
收藏
页数：1
相关论文
共 50 条
  • [21] Recent development of the fragment molecular orbital method
    Kitaura, Kazuo
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 241
  • [22] A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO)
    Fedorov, DG
    Olson, RM
    Kitaura, K
    Gordon, MS
    Koseki, S
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2004, 25 (06) : 872 - 880
  • [23] Calculations of large molecular systems with the fragment molecular orbital method
    Fedorov, Dmitri G.
    Kitaura, Kazuo
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 239
  • [24] Hybrid RHF/MP2 Geometry Optimizations with the Effective Fragment Molecular Orbital Method
    Christensen, Anders S.
    Steinmann, Casper
    Fedorov, Dmitri G.
    Jensen, Jan H.
    PLOS ONE, 2014, 9 (02):
  • [25] Excited states in large molecular systems by the combined quantum Monte Carlo/effective fragment molecular orbital method
    Zahariev, Federico
    Findlater, Alexander
    Gordon, Mark
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 249
  • [26] Parallelization of the effective fragment method for solvation and extensions to model bulk behavior.
    Netzloff, H
    Gordon, MS
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 226 : U423 - U423
  • [27] Molecular orbital of fragment molecular orbital method with Sakurai-Sugiura method on grid computing environment
    Nagashima, Umpei
    Watanabe, Toshio
    Inadomi, Yuichi
    Umeda, Hiroaki
    Ishimoto, Takayoshi
    Sakurai, Tetsuya
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233 : 21 - 21
  • [28] Fragmentation of disulfide bonds in the fragment molecular orbital method
    Fedorov, Dmitri G.
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2024, 1241
  • [29] The fragment molecular orbital method and understanding monomer polarization
    Churchill, Cassandra D. M.
    CHEMICAL PHYSICS LETTERS, 2012, 554 : 185 - 189
  • [30] Applications of the Fragment Molecular Orbital Method in Drug Discovery
    Ishikawa, Takeshi
    YAKUGAKU ZASSHI-JOURNAL OF THE PHARMACEUTICAL SOCIETY OF JAPAN, 2016, 136 (01): : 121 - 130
12345