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Molecular dynamics simulation: fluctuating dipole model implementation
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 ...
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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 ...
