Analytic gradient and molecular dynamics simulations using the fragment molecular orbital method combined with effective potentials

2012 ◽  
pp. 35-49
Author(s):  
Takeshi Nagata ◽  
Dmitri G. Fedorov ◽  
Kazuo Kitaura
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Effective Potentials ◽  
Fragment Molecular Orbital ◽  
Dynamics Simulations

Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method

2014 ◽  
Vol 118 (41) ◽  
pp. 9762-9771 ◽  
Author(s):  
Hiroya Nakata ◽  
Michael W. Schmidt ◽  
Dmitri G. Fedorov ◽  
Kazuo Kitaura ◽  
Shinichiro Nakamura ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Radical Center ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital ◽  
Dynamics Simulations

Fragment Molecular Orbital method-based Molecular Dynamics (FMO-MD) as a simulator for chemical reactions in explicit solvation

2009 ◽  
Vol 30 (1) ◽  
pp. 40-50 ◽  
Author(s):  
Yuto Komeiji ◽  
Takeshi Ishikawa ◽  
Yuji Mochizuki ◽  
Hiroshi Yamataka ◽  
Tatsuya Nakano
Keyword(s):  
Molecular Dynamics ◽  
Molecular Orbital ◽  
Chemical Reactions ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital ◽  
Explicit Solvation

Fragment molecular orbital method: application to molecular dynamics simulation, ‘ab initio FMO-MD’

2003 ◽  
Vol 372 (3-4) ◽  
pp. 342-347 ◽  
Author(s):  
Yuto Komeiji ◽  
Tatsuya Nakano ◽  
Kaori Fukuzawa ◽  
Yutaka Ueno ◽  
Yuichi Inadomi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Dynamics Simulation ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital
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