Abstract
Abstract A procedure to estimate the statistical errors in constrained molecular dynamics calculations of the solute-solute mean force potential is presented. The concept of statistical inefficiency is used to determine the decorrelation time for independent samples of the ion-solvent mean force. A compact expression is given for the computation of the statistical error in the mean force potential. The proposed methodology allows for a systematic analysis of the convergence of the simulation data. Results of its application to Na+−Cl−, Cl−−Cl− and Na+−Na+ ion pairs in water are reported.
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