> However, when I tried it once for a single system, all ions appeared
> rather crowded and were not distributed in an approximately uniform way
> in the solvent box
Ions are placed where the electric field is strongest, so they
tend to cluster around the solute. Water and ions need to be
equilibrated to lessen solvation and ion placement artifacts.
Bill
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Received on Tue Apr 20 2010 - 10:30:04 PDT
