[gmx-users] background charge

baloilgiullare at interfree.it baloilgiullare at interfree.it
Tue Apr 3 19:28:16 CEST 2007

I have a question about simulating metal ions in aqueous
solution at an infinite diluition: say I have a metal ion
(such as Ca2+ or Mg2+) and about a thousand water molecules.
I have to compensate the non zero charge of the system
with negative ions?
As I can understand the use of a reaction field can account for this fact
and exist water models with force fields parametrized ad-hoc
(J. Chem. Phys. 108,10220 (1998)).
How about methods like Ewald or PME if I have a nonzero total charge?
And if I need not use use long range electrostatics at all?

Thank you in advance

Vincenzo Moreschini

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