Through analyzing the deficiency of the current coarse-grained (CG) model, a new CG model for the ionic surfactant was proposed based on the Martini force field and iterative Boltzmann inversion method. In this model, the electrostatic interaction can be tackled by using a self-defined piecewise function to avoid the disadvantage of using coarse-grained solvents, and the VDW interaction parameters were derived by iterative methods. Using the improved model, the radial distribution function of NaCl and SDS solution in all-atom OPLS can be completely reproduced. The successful setup of the new coarse-grained model provides a good example of the construction of a high-precision coarse-grained force field.
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