Re: [AMBER] Setup of defined salt concentrations

From: Bill Ross <>
Date: Tue, 20 Apr 2010 10:13:06 -0700 (PDT)

> 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.


AMBER mailing list
Received on Tue Apr 20 2010 - 10:30:04 PDT
Custom Search