<br /><br /><span>On 01/27/11, <b class="name">Chih-Ying Lin </b> <chihying2008@gmail.com> wrote:</span><blockquote cite="mid:AANLkTik1X0DW3H3HF7cbojgVAEOz9nH5-VtPdfpWt8r_@mail.gmail.com" class="iwcQuote" style="border-left: 1px solid rgb(0, 0, 255); padding-left: 13px; margin-left: 0pt;" type="cite"><div class="mimepart text html"><div><br /></div><div><br /></div><div>Hi</div><div>I issued "pdb2gmx with G45a3 force field" on the "bovine carbonic anhydrase" </div><div><br /></div>From the .top value, the ZN+2 is given qtot 1.233e-06 ......<br />
<div><br /></div><div> 2611 ZN2+ 257 ZN ZN 1137 2 65.37 ; qtot 1.233e-06</div><div><br /></div><div>I am confused with the charges.</div><div>Isn't ZN+2 carrying +2 charges ??</div></div></blockquote><br />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.<br /><br />Mark