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

[Chih-Ying Lin]

 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?
Or, it is the tolerable ?


Thank you
Lin
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