Re: does PME function without charge neutralization?

From: darden <>
Date: Tue 2 Apr 2002 17:23:02 -0500 (EST)

Dear Ian
If you don't run a neutralized system, amber will substitute a uniform
neutralizing plasma for the missing counterions. Thus the system is always
Hope this helps
Tom Darden
 On Tue, 2 Apr 2002, Ian R Bates wrote:

> Hello amber users. I was wondering if it's possible to do MD with PME on
> and without adding counterions (assuming you have a protein with a
> charge). I tried a short simulation and it seemed to work OK but I was
> under the impression that in order to use PME the system must be
> neutralized. The reason I'm asking is because I wanted to do a simulation
> with and without ions as a comparison, but I'm just not sure what's going
> on behind the scenes.
> Thanks in advance.
> -Ian Bates
Received on Tue Apr 02 2002 - 14:23:02 PST
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