Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method

2016 ◽  
Vol 12 (4) ◽  
pp. 1423-1435 ◽  
Author(s):  
Spencer R. Pruitt ◽  
Hiroya Nakata ◽  
Takeshi Nagata ◽  
Maricris Mayes ◽  
Yuri Alexeev ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital ◽  
Dynamics Simulations ◽  
Three Body

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

Ab initioPath Integral Molecular Dynamics Based on Fragment Molecular Orbital Method

2009 ◽  
Vol 78 (10) ◽  
pp. 104723 ◽  
Author(s):  
Takatoshi Fujita ◽  
Hirofumi Watanabe ◽  
Shigenori Tanaka
Keyword(s):  
Molecular Dynamics ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

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
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