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

Chih-Ying Lin chihying2008 at gmail.com
Thu Jan 27 09:23:49 CET 2011

 I issued "pdb2gmx with G45a3 force field" on the "bovine carbonic

 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.

qtot 1.233e-06  ~ 0  isn't it away from +2 charges too much?
Or, it is the tolerable ?

Thank you
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