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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