Hydrated structure of ammonia–water molecule pair via the free energy gradient method: Realization of zero gradient and force balance on free energy surfaces

2003 ◽  
Vol 119 (15) ◽  
pp. 7972-7978 ◽  
Author(s):  
Yukihiko Nagae ◽  
Yuki Oishi ◽  
Norihiro Naruse ◽  
Masataka Nagaoka
Keyword(s):  
Free Energy ◽  
Water Molecule ◽  
Gradient Method ◽  
Force Balance ◽  
Ammonia Water ◽  
Energy Gradient ◽  
Energy Surfaces

Structure optimization via free energy gradient method: Application to glycine zwitterion in aqueous solution

2000 ◽  
Vol 113 (9) ◽  
pp. 3519-3524 ◽  
Author(s):  
Naoto Okuyama-Yoshida ◽  
Ken Kataoka ◽  
Masataka Nagaoka ◽  
Tokio Yamabe
Keyword(s):  
Aqueous Solution ◽  
Free Energy ◽  
Gradient Method ◽  
Structure Optimization ◽  
Energy Gradient ◽  
Glycine Zwitterion

Geometry optimization of molecules in solution: Joint use of the mean field approximation and the free-energy gradient method

2003 ◽  
Vol 118 (1) ◽  
pp. 255-263 ◽  
Author(s):  
I. Fdez. Galván ◽  
M. L. Sánchez ◽  
M. E. Martín ◽  
F. J. Olivares del Valle ◽  
M. A. Aguilar
Keyword(s):  
Free Energy ◽  
Gradient Method ◽  
Mean Field ◽  
Geometry Optimization ◽  
Field Approximation ◽  
Mean Field Approximation ◽  
Energy Gradient ◽  
The Mean
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