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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Received on Mon Jul 26 2010 - 03:30:05 PDT
