The cost saving truncation of intermolecular interactions in dilute ionic simulations is studied and compared with previous analytical theory. The results from three NPT Monte Carlo simulations of Cl- in water, each with a different ClO cutoff for the intermolecular potential, are presented. We demonstrate that the disturbance of the radial distribution functions predicted by previous site-site integral equations is not a simple artifact of the use of an atom-atom switch but occurs in molecule-based truncation schemes as well when one molecule is an ion.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry