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On 13/12/2011 9:59 PM, Sundargenesan wrote:
<blockquote
cite="mid:CAGGXVYdYj3FOxhjXO_L=YMMYwCev9neHEC9RvzsqBs9EQtCW9Q@mail.gmail.com"
type="cite">
<p class="MsoNormal"><span
style="font-size:12.0pt;line-height:115%;font-family:"Times
New Roman","serif"">Dear GROMACS users,</span></p>
<p class="MsoNormal"><span
style="font-size:12.0pt;line-height:115%;font-family:"Times
New Roman","serif""><br>
</span></p>
<p class="MsoNormal"><span
style="font-size:12.0pt;line-height:115%;font-family:"Times
New Roman","serif"">Total charge of my system:</span></p>
<p class="MsoNormal"
style="margin-bottom:0.0001pt;text-indent:36pt"><span
style="font-size:12.0pt;font-family:"Times New
Roman","serif"">Including chain
1 in system: 2041 atoms 207 residues</span></p>
<p class="MsoNormal"
style="margin-bottom:0.0001pt;text-indent:36pt"><span
style="font-size:12.0pt;font-family:"Times New
Roman","serif"">Including chain
2 in system: 2036 atoms 206 residues</span></p>
<p class="MsoNormal"
style="margin-bottom:0.0001pt;text-indent:36pt"><span
style="font-size:12.0pt;font-family:"Times New
Roman","serif"">Including chain
3 in system: 44 atoms 1 residues</span></p>
<p class="MsoNormal"
style="margin-bottom:0.0001pt;text-indent:36pt"><span
style="font-size:12.0pt;font-family:"Times New
Roman","serif"">Now there are
4121 atoms and 414 residues</span></p>
<p class="MsoNormal"
style="margin-bottom:0.0001pt;text-indent:36pt"><span
style="font-size:12.0pt;font-family:"Times New
Roman","serif"">Total mass in
system 46007.483 a.m.u.</span></p>
<p class="MsoNormal"
style="margin-bottom:0.0001pt;text-indent:36pt"><b><span
style="font-size:12.0pt;font-family:"Times New
Roman","serif"">Total charge in system 0.748
e</span></b></p>
<p class="MsoNormal"><span
style="font-size:12.0pt;line-height:115%;font-family:"Times
New Roman","serif""> </span></p>
<p class="MsoNormal"><span
style="font-size:12.0pt;line-height:115%;font-family:"Times
New Roman","serif"">Is it possible to make
charge in system zero and how?</span></p>
<br>
</blockquote>
<a
href="http://www.gromacs.org/Documentation/Errors#System_has_non-zero_total_charge">http://www.gromacs.org/Documentation/Errors#System_has_non-zero_total_charge</a>
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