[gmx-users] water(spc?) and pme !

Marc Baaden baaden at smplinux.de
Tue Aug 6 21:30:08 CEST 2002


I was wondering whether anybody has ever re-parametrized water
(eg SPC .. ?) for use with PME ? or does one expect that the
potentials derived from cut-off parametrization are equally
valid for PME runs ?

Ideally I would be looking for params with PME + Nose-Hoover ..

.. any comments/criticism/experiences wellcome,

  Marc Baaden

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