Hi Brian,
Thanks for your response.
I explicitly imported the parameters from frcmod.ionsjc_tip4pew in my leap
script, so I know that they are being used. Unfortunately, I did not take
the time to investigate this reference when I started the simulations, and
it is only now that I realize I cannot give a citation for the sodium ion
polarizability.
Lars
On Wed, Sep 25, 2013 at 6:08 AM, Brian Radak <radak004.umn.edu> wrote:
> Lars,
>
> I can't comment as to where the polarizability values come from (I'd wager
> that they are from experiment), but I do know that they are not used in the
> standard force fields and are not necessary entries in the leaprc/frcmod
> files. The value given for sodium likely did not affect your simulations at
> all.
>
> Regards,
> Brian
>
>
> On Wed, Sep 25, 2013 at 12:27 AM, Lars Holte <larskholte.gmail.com> wrote:
>
> > Hello,
> >
> > I am attempting to track down a literature citation for the sodium ion
> > parameters used in my simulations. They come from the file
> > frcmod.ionsjc_tip4pew. The title information in this file lists Joung &
> > Cheatham JPCB (2008) as the primary source. I have identified that
> article
> > as *J. Phys. Chem. B*, *112*, 9020-9041 (*2008*). The polarizability for
> > sodium is listed as coming from a different source:
> >
> > Na+ 22.99 0.250 sodium pol: J. Phys. Chem.
> > 11,1541,(1978)
> >
> > I cannot identify the article to which this reference refers. Volume 11
> of
> > the Journal of Physical Chemistry is from 1906, not 1978. There is an
> > article which starts on p. 1541 of volume 82, published in 1978, but it
> > deals with the complexation of the Nickel(II) cation with pyridine, and
> > appears to have little to do with molecular dynamics.
> >
> > Thanks in advance,
> > Lars Holte
> > _______________________________________________
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> >
>
>
>
> --
> ================================ Current Address =======================
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Received on Wed Sep 25 2013 - 10:30:05 PDT
