Journal of Physical Chemistry, Vol.99, No.16, 6208-6219, 1995
Structure and Properties of Neat Liquids Using Nonadditive Molecular-Dynamics - Water, Methanol, and N-Methylacetamide
We present the first nonadditive molecular dynamics simulation of organic liquids, studying the structure and energetics of methanol and N-methylacetamide. Beginning with an additive potential that reproduces the structure and energetics of these liquids quite well, we have shown that one can simply reduce the atomic charges by a scale factor in the range of 0.88-0.90 and add isotropic atomic polarizabilities to create nonadditive models that also quite accurately reproduce the structures and energies of these liquids. Thus, we have a clear pathway for the general inclusion of nonadditive effects for organic and biological molecules.
Keywords:INTERMOLECULAR POTENTIAL FUNCTIONS;SOLVATION FREE-ENERGIES;DIPOLE INTERACTION;POLARIZABLE WATER;NUCLEIC-ACIDS;FORCE-FIELD;SIMULATIONS;CHARGES;MODEL;COEFFICIENTS