<div><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; border-collapse: collapse; "><br> Hi<br> I issued &quot;pdb2gmx with G45a3 force field&quot; on the &quot;bovine carbonic anhydrase&quot; <br>
<br><br> From the .top value, the ZN+2 is given qtot 1.233e-06 ......<br><br><br><br>   2611       ZN2+    257     ZN     ZN   1137          2      65.37   ; qtot 1.233e-06<br><br><br> I am confused with the charges.<br> Isn&#39;t ZN+2 carrying +2 charges ??<br>
<br><br></span></div><div><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; border-collapse: collapse; ">From Mark =&gt;<br>It is - look at the column headings higher up. See <a href="http://www.gromacs.org/Documentation/Floating_Point_Arithmetic" target="_blank" style="color: rgb(0, 0, 204); ">http://www.gromacs.org/Documentation/Floating_Point_Arithmetic</a>for why the total charge doesn&#39;t look nice.<br>
<br><br></span></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;">However,</span></font></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;"><span class="Apple-style-span" style="font-size: 13px; ">qtot 1.233e-06  ~ 0  isn&#39;t it away from +2 charges too much?</span></span></font></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;">Or, it is the tolerable ?</span></font></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;"><br>
</span></font></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;"><br></span></font></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;">Thank you</span></font></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;">Lin</span></font></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;"><br>
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