Solvation Free Energy Calculations: The Combination between the Implicitly Polarized Fixed‐charge Model and the Reference Potential Strategy

2019 ◽  
Vol 40 (32) ◽  
pp. 2801-2809 ◽  
Author(s):  
Xiangyu Jia
Keyword(s):  
Free Energy ◽  
Solvation Free Energy ◽  
Free Energy Calculations ◽  
Fixed Charge ◽  
Energy Calculations ◽  
Charge Model ◽  
Reference Potential ◽  
Potential Strategy

Performing solvation free energy calculations in LAMMPS using the decoupling approach

2020 ◽  
Vol 34 (6) ◽  
pp. 641-646
Author(s):  
Vikram Khanna ◽  
Jacob I. Monroe ◽  
Michael F. Doherty ◽  
Baron Peters
Keyword(s):  
Free Energy ◽  
Solvation Free Energy ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Decoupling Approach
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