[gmx-users] charge in bilayers
David L. Bostick
dbostick at physics.unc.edu
Fri Oct 28 18:59:05 CEST 2005
Hi, I'm not sure what exactly you're studying. Could you describe your
system in more detail, and what you want to understand about ions in your
system? Do you want to know about ion binding, hydration, ...etc?
I guess what I was saying was that I think 1 monovalent ion in your system
will have a negligible finite size effect on your system. So if you want 1
ion, it will probably be okay.
David Bostick Office: 262 Venable Hall
Dept. of Physics and Astronomy Phone: (919)962-0165
Program in Molecular and Cellular Biophysics
CB #3255 Phillips Hall dbostick at physics.unc.edu
Chapel Hill, NC 27599 http://www.unc.edu/~dbostick
On Thu, 27 Oct 2005, Rama Gullapalli wrote:
> Dear Dr Bostick
> Thanks for your mail. I did look up Dr Hunenberger s
> papers and they were useful. I guess then the point of
> adding the counterion would be mainly to enable PME to
> calculate the electrostatics correctly.
> Also, i was wondering if i did add counterions to the
> system, would it be more accurate in terms of
> electrostatics, but be less valid it terms of
> following isolated ion effects?
> Put in another way, Would the ion and counterion
> interact within the system?
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