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

[Mark Abraham]

On 27/01/2011 7:23 PM, Chih-Ying Lin wrote:
>
>  Hi
>  I issued "pdb2gmx with G45a3 force field" on the "bovine carbonic 
> anhydrase"
>
>
>  From the .top value, the ZN+2 is given qtot 1.233e-06 ......
>
>
>
>    2611       ZN2+    257     ZN     ZN   1137          2      65.37   
> ; qtot 1.233e-06
>
>
>  I am confused with the charges.
>  Isn't ZN+2 carrying +2 charges ??
>
>
> From Mark =>
> It is - look at the column headings higher up. See 
> http://www.gromacs.org/Documentation/Floating_Point_Arithmeticfor why 
> the total charge doesn't look nice.
>
>
> However,
> qtot 1.233e-06  ~ 0  isn't it away from +2 charges too much?

qtot is not the atomic partial charge. Like I said last time "look at 
the column headings higher up"

Mark

> Or, it is the tolerable ?
>
>
> Thank you
> Lin
>
>
>
>

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