[gmx-users] Simulation of charged systems (2)

Justin Lemkul jalemkul at vt.edu
Mon Nov 5 14:27:31 CET 2012

On 11/5/12 8:16 AM, Felipe Pineda, PhD wrote:
> Hi again!
> many thanks to Xavier for his response, the only one I got so far ... I had the
> same impression, but I'm seeking for theoretically/technically more funded
> statements. My impression is also that there are different kind of "equations"
> depending of the treatment of long-range electrostatic interactions.
> My concrete question is now: are net charge corrections to the Ewald potential
> implemented in Gromacs?


Searching the list archive for "neutralizing background charge" turns up a large 
number of results.  This is a fairly common question, and there are many replies 
with varying degrees of detail.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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