An improved dimethyl sulfoxide force field for molecular dynamics simulations
Résumé
A united-atom molecular simulation force field for liquid dimethyl sulfoxide has been found to produce unacceptably inaccurate densities when used with a reaction-field or Ewald treatment of the electrostatic interactions. The force field is mildly reparameterized leading to a smaller dipole moment and slightly larger methyl groups. In addition to being compatible with the more sophisticated treatment of Coulombic interactions, the new force field also results in a significantly better description of the diffusion coefficient, the shear viscosity and the dielectric constant. Other liquid properties remain at the satisfactory quality of the Liu et al. model.© 2003 Elsevier Science B.V. All rights reserved.