I'm conducting a molecular dynamics simulation for silica. Some time ago I turned to the fluctuating dipole model, and after a much efforts I'm still having problems implementing it. In short, all ...
Deriving the change in the Helmholtz free energy in the context of the free energy perturbation method
I am reading Free Energy Calculations: Theory and Applications in Chemistry and Biology by Chipot and Pohorille. At the beginning of the text (page 19, for example), the authors define the Helmholtz ...