That's exactly the same thing! Remember that in order to get atomic
charges in electron units from a PRMTOP file you muste divide the
value you see there (-1.41423270E+01) by 18,2223. The 18,2223 comes is
a conversion parameter to get Coulomb energies in kcal/mol.
You might want to have a look at this
http://ambermd.org/formats.html
Hope that helps,
--Alessandro
On Sat, Sep 18, 2010 at 7:26 AM, aneesh cna <aneeshcna.gmail.com> wrote:
> Dear users,
>
> I am using leap programme in Amber tools 1.4 for generating
> topology (parmtop) file for DNA with ' parmbsc0 ' force field. I was
> looking for the atomic point charges amber assigned for the back bone
> phosphate oxygen atoms in the topology file. In the topology file atomic
> charge on Oxygen is found to be ' -1.41423270E+01' , but in the library
> file ' all_nucleic94.lib' charge on Oxygen is ' -0.776100 ' . Why this
> difference in atomic charge?
>
>
> Thanks in advance
>
> Sincerely
> Aneesh
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>
--
[ ]s
--alessandro
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Received on Sat Sep 18 2010 - 06:00:04 PDT
