The present paper is the second part of a series of papers aimed at assessing the accuracy of alchemical computational approaches based on nonequilibrium techniques for solvation free energy of organic molecules in the context of molecular dynamics simulations. In Paper I [Procacci, J. Chem. Phys. 151, 144113 (2019)], we dealt with bidirectional estimates of solvation free energies using nonequilibrium approaches. Here, we assess accuracy and precision of unidirectional estimates with the focus on the Gaussian and Jarzynski estimators. We present a very simple methodology to increase the statistics in the work distribution, hence boosting the accuracy and precision of the Jarzynski unidirectional estimates at no extra cost, exploiting the observed decorrelation between the random variables represented by the Lennard-Jones solute-solvent recoupling or decoupling work and by the electrostatic work due to the charging/discharging of the solute in the solvent.
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14 October 2019
Research Article|
October 11 2019
Precision and computational efficiency of nonequilibrium alchemical methods for computing free energies of solvation. II. Unidirectional estimates
Piero Procacci
Piero Procacci
a)
Department of Chemistry, University of Florence
, Florence, Italy
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Electronic mail: [email protected]
J. Chem. Phys. 151, 144115 (2019)
Article history
Received:
July 21 2019
Accepted:
September 25 2019
Citation
Piero Procacci; Precision and computational efficiency of nonequilibrium alchemical methods for computing free energies of solvation. II. Unidirectional estimates. J. Chem. Phys. 14 October 2019; 151 (14): 144115. https://doi.org/10.1063/1.5120616
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