Achieving fast convergence of ab initio free energy perturbation calculations with the adaptive force-matching method

2012 ◽  
pp. 149-159
Author(s):  
Eric R. Pinnick ◽  
Camilo E. Calderon ◽  
Andrew J. Rusnak ◽  
Feng Wang
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Fast Convergence ◽  
Free Energy Perturbation ◽  
Matching Method ◽  
Force Matching ◽  
Energy Perturbation

Exploring the ab initio/classical free energy perturbation method: The hydration free energy of water

2000 ◽  
Vol 113 (7) ◽  
pp. 2583-2593 ◽  
Author(s):  
Shinichi Sakane ◽  
Eric M. Yezdimer ◽  
Wenbin Liu ◽  
Jose A. Barriocanal ◽  
Douglas J. Doren ◽  
...  
Keyword(s):  
Free Energy ◽  
Perturbation Method ◽  
Ab Initio ◽  
Free Energy Perturbation ◽  
Hydration Free Energy ◽  
Energy Perturbation
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