Structure and Properties of Neat Liquids Using Nonadditive Molecular Dynamics : Water , Methanol , and N-Methylacetamide

@inproceedings{Caldwell2001StructureAP,
  title={Structure and Properties of Neat Liquids Using Nonadditive Molecular Dynamics : Water , Methanol , and N-Methylacetamide},
  author={James W. Caldwell and Peter A. Kollman},
  year={2001}
}
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… CONTINUE READING
35 Citations
16 References
Similar Papers

Citations

Publications citing this paper.
Showing 1-10 of 35 extracted citations

References

Publications referenced by this paper.
Showing 1-10 of 16 references

J. J. Chem. Phys

  • J. J. Chem. Phys
  • 1994

J. Comput. Chem. J. Phys. Chem. J. Phys. Chem

  • P Cieplak, P A Kollman, +5 authors W D Comell
  • J. Comput. Chem. J. Phys. Chem. J. Phys. Chem
  • 1991

Phys. Chem. J . Chem. Phys. J. Chem. Phys

  • Phys Bemardo, D N Ding, +7 authors S J Beme
  • Phys. Chem. J . Chem. Phys. J. Chem. Phys
  • 1988

J . Phys. Chem

  • H J. C Berendsen, J R Grigera, T P Straatsma
  • J . Phys. Chem
  • 1987

J . Am. Chem. SOC. J . Phys. Chem

  • W L Jorgensen, J Tirado-Rives
  • J . Am. Chem. SOC. J . Phys. Chem
  • 1986

J. Am. Chem. SOC

  • W L Jorgensen, C J Swenson
  • J. Am. Chem. SOC
  • 1985

Chem. J. Am. Chem. SOC. J. Comput. Chem. J . Am. Chem. SOC. J. Am. Chem. SOC. C. A.; Debolt, S. E.; Kollman, P. A. J . Comput. Chem. J. Comput. Chem

  • S J Weiner, P A Kollman, +10 authors U C Singh
  • Chem. J. Am. Chem. SOC. J. Comput. Chem. J . Am…
  • 1984

Haak, J. R. J. Chem. Phys

  • H J. C Berendsen, J P M Postma, W F Van Gunsteren, A Daola
  • Haak, J. R. J. Chem. Phys
  • 1984

J. Chem. Phys

  • W L Jorgensen, J Chandrasekhar, J D Madura, R W Impey, M L Klein
  • J. Chem. Phys
  • 1983

Chem. Phys

  • B T Thole
  • Chem. Phys
  • 1981

Similar Papers

Loading similar papers…