Additional potential constraint in a reverse Monte Carlo (RMC) simulation

A recent simulation method called reverse Monte Carlo (RMC) applicable without interaction potential is used to study the aqueous electrolyte system LiCl-6H(2)O. Artifacts are appeared in some pair distribution functions particularly a small pick near the first coordination of g(OO)(r) and also near the g(OCl)(r) one. One try to remedy for that artifact with introducing a specified potential for the oxygen atoms and a Coulomb potential for the rest of the atomic species. An improvement in the first coordination of this function is noticed suggesting a useful test of an interaction potential model for classical methods as Monte Carlo (MC) and molecular dynamic (MD). (C) 2003 Published by Elsevier B.V.