[gmx-users] nrexcl value for ions

[Dhrubajyoti Maji]

Thank you Prof. Lemkul for your kind reply.

Dhrubajyoti

On Sat, 4 Jan 2020 at 01:01, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 1/3/20 12:10 AM, Dhrubajyoti Maji wrote:
> > Dear gromacs users,
> >       A very happy new year to all of you. I an trying to simulate LiBr
> and
> > LiNO3. What will be the value of nrexcl in OPLS itp file for respective
> > cation and anions? I found nrexcl=1 for atomic ions in ions.itp file in
> > gromacs. Again in a tutorial of simulation of Choline Chloride + urea,
> they
> > have used nrecxl=3 for chloride ion. Here, I am confused about this. Any
> > kind of help will be highly appreciated.
>
> There are no covalent bonds in monoatomic ions, so any value of nrexcl
> can be used. NO3 has a maximum of two contiguous covalent bonds so
> nrexcl = 2. Or you can set nrexcl = 3 for everything, which has the
> exact same effect.
>
> -Justin
>
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> Justin A. Lemkul, Ph.D.
> Assistant Professor
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