eisai monos ?diabase to (fwd)

["I. Kerkines" <jkerk #*at*# arnold.chem.uoa.gr>]

 Dear listmembers,
 a)I am interested in finding a program (in C or better
 in Fortran), that from classical trajectory calculations
 via Molecular Dynamics, is able to calculate the Raman
 or/and Rayleigh spectra of a mixture not necessary
 composed of monoatomics.
 b)In MD we use the term "Potential Energy".Which experi-
 mental quantity is very close to it and so we can
 compare with it when  we work in the GAS phase with
 pure substances or mixtures of diatomics molecules.
 c)When we have to work a mixture we usually apply
 the well-known Lorentz-Berthelot rules.But it is not
 too accurate.Is there any general procedure when we
 have excess properties(enthalpy,volume) to calculate
 a more accurate interaction L-J potential between the
 dissimilar species of a mixture?
 Thanks in advance,
 Ioannis Kerkines
 University of Athens