Abstract
The short-range combined water model (SRCW model) for the calculation of the hydration free energy of the non-polar solutes is presented. A mixed explicit/implicit representation of the solvent is used in the model. A thermodynamic basis for the boundary potential between explicit and implicit parts of the simulation area is derived. A simple functional form for the boundary potential minimizing the water density fluctuations in the explicit part is found. Hydration free energies of the model solutes are calculated in the frame of the developed model. Obtained values are in the good agreement with results of the Monte Carlo simulation using the periodic boundary conditions.
Published Version
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