Journal of Chemical Physics, Vol.112, No.16, 6953-6955, 2000
Influence of the treatment of electrostatic interactions on the results of free energy calculations of dipolar systems
Use of atom based truncation schemes in thermodynamic integration leads to hydration free energies of water that depend strongly on the cut-off radius. By contrast, Ewald summation, a reaction field technique, and group based truncation of the potential give the same result (6.5 +/- 0.1 kcal/mole), independently of the cut-off radius and system size. (C) 2000 American Institute of Physics. [S0021-9606(00)51916-3].
Keywords:MOLECULAR-DYNAMICS;THERMODYNAMIC INTEGRATION;IONIC-SOLVATION;SIMULATIONS;EWALD;WATER;HYDRATION;LIQUIDS