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?
http://lists.gromacs.org/pipermail/gmx-users/2006-April/020821.html
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
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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