scholarly journals Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling

2020 ◽  
Vol 16 (3) ◽  
pp. 1757-1767 ◽  
Author(s):  
Ahmadreza Rahbari ◽  
Remco Hens ◽  
Othonas A. Moultos ◽  
David Dubbeldam ◽  
Thijs J. H. Vlugt
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Free Energy ◽  
Umbrella Sampling ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
State Point ◽  
Single State

Monte Carlo free energy calculations using electronic structure methods

2008 ◽  
Vol 128 (15) ◽  
pp. 154110 ◽  
Author(s):  
Daniel R. Matusek ◽  
Sébastien Osborne ◽  
Alain St-Amant
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Electronic Structure ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Electronic Structure Methods
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