Jw. Caldwell et Pa. Kollman, STRUCTURE AND PROPERTIES OF NEAT LIQUIDS USING NONADDITIVE MOLECULAR-DYNAMICS - WATER, METHANOL, AND N-METHYLACETAMIDE, Journal of physical chemistry, 99(16), 1995, pp. 6208-6219
We present the first nonadditive molecular dynamics simulation of orga
nic liquids, studying the structure and energetics of methanol and N-m
ethylacetamide. Beginning with an additive potential that reproduces t
he structure and energetics of these liquids quite well, we have shown
that one can simply reduce the atomic charges by a scale factor in th
e range of 0.88-0.90 and add isotropic atomic polarizabilities to crea
te nonadditive models that also quite accurately reproduce the structu
res and energies of these liquids. Thus, we have a clear pathway for t
he general inclusion of nonadditive effects for organic and biological
molecules.