Polarization constraints in molecular dynamics simulation of aqueous solutions: The surface constraint all atom solvent (SCAAS) model

Abstract

A dynamical all-atom surface-constrained model for simulation of ions in polar solvents is presented. This model, which is based on the previously proposed SCSSD model, concentrates on the key electrostatic aspect of solvent polarization. The constraints of the model ensure that the polarization and other properties of the surface molecules in systems with a small number of solvent molecules will be similar to the corresponding properties in an infinite system. The model is quite effective and is expected to be very useful in reducing the convergence problems associated with using periodic boundary conditions.