Flexible SPC water model

The Flexible Simple Point Charge water model (or Flexible SPC water model) is a re-parametrization of the three-site SPC water model.[1][2] The SPC model is rigid, whilst the flexible SPC model is flexible. In the model of Toukan and Rahman, the O-H stretching is made anharmonic and thus the dynamical behavior is well described. This is one of the most accurate three-center water models without taking into account the polarization. In molecular dynamics simulations it gives the correct density and dielectric permittivity of water.[3]

Flexible SPC is implemented in the MDynaMix, Abalone programs.

See also

References

  1. ^ K. Toukan and A. Rahman (1985). "Molecular-dynamics study of atomic motions in water". Physical Review B 31: 2643–2648. Bibcode 1985PhRvB..31.2643T. doi:10.1103/PhysRevB.31.2643. 
  2. ^ H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma (1987). "The missing term in effective pair potentials". Journal of Physical Chemistry 91: 6269–6271. doi:10.1021/j100308a038. 
  3. ^ M. Praprotnik, D. Janezic and J. Mavri (2004). "Temperature Dependence of Water Vibrational Spectrum: A Molecular Dynamics Simulation Study". Journal of Physical Chemistry A 108: 11056–11062. doi:10.1021/jp046158d.