[gmx-developers] polarisable force field

David van der Spoel spoel at xray.bmc.uu.se
Mon Apr 5 17:10:41 CEST 2004

On Mon, 2004-04-05 at 14:57, Marie-Pierre GAIGEOT wrote:
> We would like to develop a polarisable force field within the gromacs
> package. Do you know if anybody has already done this kind of development?
> Thanks in advance.

yes a bit checkout:

  author =       "P. C. Jordan and P. J. van Maaren and J. Mavri and D.
                 van der Spoel and H. J. C. Berendsen",
  title =        "Towards Phase Transferable Potential Functions:
                 Methodology and Application to Nitrogen",
  journal =      BTjcp,
  volume =       "103",
  pages =        "2272--2285",
  year =         "1995",
  author =       {P. J. van Maaren and D. van der Spoel},
  title =        {Molecular dynamics simulations of a water with a novel
shell-model potential},
  journal =      BTjpcb,
  year =         2001,
  volume =       105,
  pages =        {2618-2626}
  author =       {H. Saint-Martin and J. Hern{\'a}ndez-Cobos and M. I.
Bernal-Uruchurtu and I. Ortega-Blake and H. J. C. Berendsen},
  title =        {A Mobile charge densities in harmonic oscillators
({MCDHO}) molecular model for numerical simulation: The water-water
  journal =      BTjcp,
  year =         2000,
  volume =       113,
  pages =        {10899-10912}

I have also been working quite a bit on this stuff and have quite a bit
of unpublished material. Please contact me off the list.

> MP Gaigeot/M Souaille
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