Analysis of electrostatic potential truncation schemes in simulations of polar solvents

Article Abstract:

Two studies, one by G. Hummer et al. and the other by H.S. Ashbaugh et al., similarly proposed that the per particle (P) summation is the main factor for electrostatic potential calculations. Their proposal is problematic since the P-summation induces an artificial dipole density on the cutoff sphere that generates an error. Moreover, their choice of a molecular center for the per molecule summation is also flawed since the best choice should have been the dipole center because it yields an average potential equal to zero.

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Reply to comment on 'Electrostatic potentials and free energies of solvation of polar and charged molecules.'

Article Abstract:

The comment by J. Aqvist and T. Hansson on the study about the electrostatic potentials of solvation of polar and charged molecules is problematic. Aqvist and Hansson claimed that molecular center dependencies of electrostatic potentials are erroneous and proposed that a correct average potential of zero can be achieved by using a dipole center. The use of a dipole center is flawed since the correct center is located at a position outside SPC water.

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Reply to comment on 'Electrostatic potentials and free energies of solvation of polar and charged molecules.'

Article Abstract:

The comment by J. Aqvist and T. Hansson on the study about the electrostatic potentials of solvation of polar and charged molecules is problematic. Aqvist and Hansson claimed that molecular center dependencies of electrostatic potentials are erroneous and proposed a new center that they argue would give a correct average potential of zero. An examination of their proposed molecular center revealed that it yields a nonzero average potential.

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