Escorted free energy simulations.
Vaikuntanathan S, Jarzynski C.
Vaikuntanathan S, et al. Among authors: jarzynski c.
J Chem Phys. 2011 Feb 7;134(5):054107. doi: 10.1063/1.3544679.
J Chem Phys. 2011.
PMID: 21303092
This strategy generalizes the targeted free energy perturbation approach [C. Jarzynski, Phys. Rev. E 65, 046122 (2002)] to nonequilibrium switching simulations, and involves generating artificial, "escorted" trajectories by coupling the evolution of the system to up …
This strategy generalizes the targeted free energy perturbation approach [C. Jarzynski, Phys. Rev. E 65, 046122 (2002)] to non …