On 01/27/11, Chih-Ying Lin <chihying2...@gmail.com> 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 ?? > >
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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