Development of force fields for binary systems: application to a dimethylsulfoxide (DMSO) – oxygen mixture

Abstract

We propose an easy to implement protocol for the development of force fields that can be employed in a binary system. Intermolecular parameters are computed through a simple and efficient FF parameterization protocol. As a prototype we used a solution of oxygenin dimethylsulfoxide to validate our FF by evaluating the RDFs, the diffusion coefficients and the solvation free enery. Our results let us conclude that our FF is able to correctly describe the DMSO − O2 system, in agreement with experimental findings. In addition, our protocol is a highly useful tool that allows FF development with application to binary systems.