[gmx-users] Charge correction PME

[Mark Abraham]

... but not necessarily any good! See
https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-developers/2012-November/006398.html.
I have seen Gerrit present some convincing results since then, but they do
not seem to be in press, yet.

Neutralizing explicitly seems like the right course just about always!

I'm never sure why people think extracting an energy component means
anything; extracting part of an intrinsically global one seems even less
likely to mean anything... Do enlighten me! :-)

Mark


On Sat, Nov 30, 2013 at 5:29 PM, Dr. Vitaly Chaban <vvchaban at gmail.com>wrote:

> 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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