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    On 27/01/2011 7:23 PM, Chih-Ying Lin wrote:
    <blockquote
      cite="mid:AANLkTikx6rZPgB=Yrq4wBVByEmVVusGHE6r3adU3W3_f@mail.gmail.com"
      type="cite">
      <div><span class="Apple-style-span" style="font-family:
          arial,sans-serif; font-size: 13px; border-collapse: collapse;"><br>
          &nbsp;Hi<br>
          &nbsp;I issued "pdb2gmx with G45a3 force field" on the "bovine
          carbonic anhydrase"&nbsp;<br>
          <br>
          <br>
          &nbsp;From the .top value, the ZN+2 is given&nbsp;qtot 1.233e-06 ......<br>
          <br>
          <br>
          <br>
          &nbsp;&nbsp; 2611 &nbsp; &nbsp; &nbsp; ZN2+ &nbsp; &nbsp;257 &nbsp; &nbsp; ZN &nbsp; &nbsp; ZN &nbsp; 1137 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;2 &nbsp; &nbsp;
          &nbsp;65.37 &nbsp; ; qtot 1.233e-06<br>
          <br>
          <br>
          &nbsp;I am confused with the charges.<br>
          &nbsp;Isn'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&nbsp;<a
            moz-do-not-send="true"
            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'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 &nbsp;~ 0 &nbsp;isn't it away from +2 charges too much?</span></span></font></div>
    </blockquote>
    <br>
    qtot is not the atomic partial charge. Like I said last time "<span
      class="Apple-style-span" style="font-family: arial,sans-serif;
      font-size: 13px; border-collapse: collapse;">look at the column
      headings higher up"<br>
      <br>
      Mark<br>
    </span><br>
    <blockquote
      cite="mid:AANLkTikx6rZPgB=Yrq4wBVByEmVVusGHE6r3adU3W3_f@mail.gmail.com"
      type="cite">
      <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>
          </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;"><br>
          </span></font></div>
    </blockquote>
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