[gmx-users] water water

[Oliver Beckstein]

Hi Indira,

>  Does anyone have any reference/data on effect of method of 
>  calculation of electrostatics on water? ie. behaviour of water
>  with PME and Cutoff method??  

@Article{Spoe98,
  author =	 {David van der Spoel and Paul J. van Maaren and
                  Herman J. C. Berendsen},
  title =	 {A systematic study of water models for molecular
                  simulation: Derivation of water models optimized for
                  use with a reaction field},
  journal =	 {JCP},
  year =	 1998,
  volume =	 108,
  number =	 24,
  pages =	 {10220--10230},
  month =	 Jun
}

@Article{Yeh00,
  author =	 {In-Chui Yeh and Max L. Berkowitz},
  title =	 {Effects of the polarizability and water density
                  constraint on the structure of water near charged
                  surfaces: Molecular dynamics simulations},
  journal =	 JCP,
  year =	 2000,
  volume =	 112,
  number =	 23,
  pages =	 {10491--10495},
  month =	 jun,
  annote =	 {one does not really need polarizable water models
                  PPC vs SPC/E. Treatment of long-range forces is
                  essential }
}

@Article{Mar01,
  author =	 {Pekka Mark and Lennart Nilsson},
  title =	 {Structure and Dynamics of the {TIP3P}, {SPC}, and
                  {SPC/E} Water Models at 298~{K}},
  journal =	 JPChemA,
  year =	 2001,
  volume =	 105,
  number =	 14,
  pages =	 {9954--9960},
}

@Article{Fel96,
  author =	 {Scott E. Feller and Richard W. Pastor and Atipat
                  Rojnuckarin and Stephen Bogusz and Bernard. R Brooks
                  },
  title =	 {Effect of Electrostatic Force Truncation on
                  Interfacial and Transport Properties of Water},
  journal =	 JPChemA,
  year =	 1996,
  volume =	 100,
  pages =	 {17011--17020},
  annote =	 {cut-off is BAD compared to Ewald electro statics / PME}
}


.. and as a counterpoint:


@Article{Bro96,
  author =	 {Anatol Brodsky},
  title =	 {Is there predictive value in water computer
                  simulations?},
  journal =	 CPL,
  year =	 1996,
  volume =	 261,
  pages =	 {563--568},
  month =	 Oct
}



[CPL = Chem Phys Letters, JCP = J Chem Phys, JPChemA = J Chem Phys A]


Oli

-- 
Oliver Beckstein * oliver at bioch.ox.ac.uk
 http://indigo1.biop.ox.ac.uk/oliver/