[gmx-users] ZN2+ qtot 1.233e-06 ?

[Mark Abraham]

On 01/27/11, Chih-Ying Lin  <chihying2008 at gmail.com> wrote:
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> 
> 
> 
> Hi
> I issued "pdb2gmx with G45a3 force field" on the "bovine carbonic anhydrase" 
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> From the .top value, the ZN+2 is given qtot 1.233e-06 ......
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> 
>   2611       ZN2+    257     ZN     ZN   1137          2      65.37   ; qtot 1.233e-06
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> I am confused with the charges.
> Isn't ZN+2 carrying +2 charges ??
> 
> 

It is - look at the column headings higher up. See http://www.gromacs.org/Documentation/Floating_Point_Arithmetic for why the total charge doesn't look nice.

Mark
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