[gmx-users] Charge correction PME

[Dr. Vitaly Chaban]

I might be wrong here, but my expectation is that nowadays you should
not do anything explicitly in this regard. The compensating charge is
automatically applied.


Dr. Vitaly V. Chaban


On Sat, Nov 30, 2013 at 5:14 PM, Benrezkallah Djamila
<benrezkallah at gmail.com> wrote:
> Dear gmx_users,
>  My question is about the coulomb LR contribution with PME, I can't access
> to david's original post treating this subject in the mailing list (
> http://www.gromacs.org/pipermail/gmx-users/2002-May/001455.html) if it
> exists, because some links are disabled.If any one can send me the page?
> I'm working on a protein in explicit solvent (water) at different
> concentration of salt (NaCl).I need to calculate coulomb LR energy
> interaction between some residues and Cl-/Na+.
>  My question is :should I turn off the charge correction ( when calculating
> electrostatics for no neutral system),and how to do it? or it has a small
> contribution to the energy, and I have no worry about it.
>
> I hope find answers in your replies.
>
> respectively,
> Djamila Benrezkallah
> University of Oran
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