Efficiency of alchemical free energy simulations. II. Improvements for thermodynamic integration

2010 ◽  
Vol 32 (7) ◽  
pp. 1320-1333 ◽  
Author(s):  
Stefan Bruckner ◽  
Stefan Boresch
Keyword(s):  
Free Energy ◽  
Thermodynamic Integration ◽  
Energy Simulations ◽  
Alchemical Free Energy

BAR-based optimum adaptive sampling regime for variance minimization in alchemical transformation

2017 ◽  
Vol 19 (23) ◽  
pp. 15005-15020 ◽  
Author(s):  
Zhao X. Sun ◽  
Xiao H. Wang ◽  
John Z. H. Zhang
Keyword(s):  
Free Energy ◽  
Importance Sampling ◽  
Adaptive Sampling ◽  
Variance Minimization ◽  
Sampling Regime ◽  
Energy Simulations ◽  
Alchemical Free Energy

The efficiency of alchemical free energy simulations with a staging strategy is improved by adaptively manipulating the significance of each ensemble followed by importance sampling.

scholarly journals FESetup: Automating Setup for Alchemical Free Energy Simulations

2015 ◽  
Vol 55 (12) ◽  
pp. 2485-2490 ◽  
Author(s):  
Hannes H. Loeffler ◽  
Julien Michel ◽  
Christopher Woods
Keyword(s):  
Free Energy ◽  
Energy Simulations ◽  
Alchemical Free Energy
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