[gmx-users] K+ ions instead of NA+ for neutralization

[Marcelo Depólo]

Depends on what you are simulating.

Na+ concentration inside cell is very low, comparing to K+. Thus, if you
are simulating cell biomolecules, you should go for K+, and for other
cases, Na+.

Still, there are some issues with KCl crystal formation on some forcefields
when simulating polyelectronic biomolecules (nucleic acids and membranes),
widely reported.

I would check this cases before designing any simulation

Cheers,
--
Marcelo Depólo Polêto
Structural Bioinformatics Group
Master Student - BCM/UFRGS
B.Sc. Biochemistry - UFV
Em 13/09/2015 09:42, "Vitaly V. Chaban" <vvchaban at gmail.com> escreveu:

> Perhaps, K+ is even better.
>
>
>
>
> On Sun, Sep 13, 2015 at 4:10 AM, Andrew Bostick <andrew.bostick1 at gmail.com
> >
> wrote:
>
> > Dear gromacs users,
> >
> > For neutralizing the simulation system, can I use K+ ions instead of NA+?
> >
> > Best,
> > Andrew
> > --
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