Hi,
I have seen but the information given there is :
Na *1.8680* 0.00277 Na+ Aqvist JPC 1990,94,8021.
(adapted)
K 2.6580 0.000328 K+ Aqvist JPC 1990,94,8021.
(adapted)
which does not match with that given in the mm_pbsa_calceneent.pm :
"Na+" => *1.200* + 1.400,
I did a google search and found that :
Radius of Na+ = 1.16 A
Radius of K+ = 1.52 A
So shall I add *1.520* as the radius of K+ ion in the
mm_pbsa_calceneent.pmfile? Shall I be correct in doing so?
Thanks a lot..
Asfa.
On Mon, Jul 26, 2010 at 3:49 PM, Jorgen Simonsen <jorgen589.gmail.com>wrote:
> Hi
>
> I had a question yesterday on the parameters for Na+ and I think you can
> the
> information in the $AMBERHOME/dat/leap/parm depending on the solvent you
> are
> using - there are parameter files which contain the vdw radius for the
> different ions and also the reference for the article where they have been
> parametrized - for example the JC paper.
>
> Hope this is what you are looking for
>
> On Mon, Jul 26, 2010 at 12:06 PM, Asfa Ali <asfa.iisc.gmail.com> wrote:
>
> > Hi,
> >
> > I need to add the radius of K+ ions in mm_pbsa_calceneent.pm file which
> > does not contain the information for K+ ion :
> >
> > "N" => 1.550 + 1.400,
> > "H" => 1.200 + 1.400,
> > "C" => 1.700 + 1.400,
> > "O" => 1.500 + 1.400,
> > "P" => 1.800 + 1.400,
> > "S" => 1.800 + 1.400,
> > "FE" => 1.300 + 1.400,
> > "Na+" => 1.200 + 1.400,
> > "Cl-" => 1.700 + 1.400,
> > "MG" => 1.180 + 1.400,
> >
> > Can anyone tell me the radius of K+ ion so that I can add it here ?
> >
> > Thanks a lot..
> > Asfa.
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> >
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Received on Mon Jul 26 2010 - 04:00:03 PDT
