scholarly journals Automatic GROMACS Topology Generation and Comparisons of Force Fields for Solvation Free Energy Calculations

2014 ◽  
Vol 119 (3) ◽  
pp. 810-823 ◽  
Author(s):  
Magnus Lundborg ◽  
Erik Lindahl
Keyword(s):  
Free Energy ◽  
Force Fields ◽  
Solvation Free Energy ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Topology Generation

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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