Ionic Charging Free Energies Using Ewald Summation
Recently, a number of groups have discovered that the use of Ewald summation leads to greatly improved stability in molecular dynamics simulations of nucleic acids, proteins and membrane bilayers. This presentation will discuss the effect of boundary conditions and treatment of long-range electrostatics on molecular dynamics simulations, as well as on the important problem of calculating free energy differences. Due to its simplicity, we focus on the problem of calculating ionic charging free energies. We review recent results that suggest Ewald summation gives appropriate values for this free energy, at least for the simple case of ion charging.
KeywordsMagnesium Hydration Argon Sodium Chloride Peri
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