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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:&quot;Calibri&quot;,&quot;sans-serif&quot;;color:#1F497D">Ionisation state of the acid / base functional groups (based on the target pH and the pKa of the functional groups) within the system.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:&quot;Calibri&quot;,&quot;sans-serif&quot;;color:#1F497D"><o:p>&nbsp;</o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:&quot;Calibri&quot;,&quot;sans-serif&quot;;color:#1F497D">Catch ya,<br>
<br>
Dr. Dallas Warren<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:&quot;Calibri&quot;,&quot;sans-serif&quot;;color:#1F497D">Medicinal Chemistry and Drug Action<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:&quot;Calibri&quot;,&quot;sans-serif&quot;;color:#1F497D">Monash Institute of Pharmaceutical Sciences</span><span style="font-size:10.0pt;font-family:&quot;Calibri&quot;,&quot;sans-serif&quot;;color:#1F497D">, Monash University<br>
381 Royal Parade, Parkville VIC 3010<br>
dallas.warren@monash.edu<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:&quot;Calibri&quot;,&quot;sans-serif&quot;;color:#1F497D">&#43;61 3 9903 9304<br>
---------------------------------<br>
When the only tool you own is a hammer, every problem begins to resemble a nail.</span><span style="font-size:11.0pt;font-family:&quot;Calibri&quot;,&quot;sans-serif&quot;;color:#1F497D">
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:&quot;Calibri&quot;,&quot;sans-serif&quot;;color:#1F497D"><o:p>&nbsp;</o:p></span></p>
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<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:&quot;Tahoma&quot;,&quot;sans-serif&quot;">From:</span></b><span style="font-size:10.0pt;font-family:&quot;Tahoma&quot;,&quot;sans-serif&quot;"> gmx-users-bounces@gromacs.org [mailto:gmx-users-bounces@gromacs.org]
<b>On Behalf Of </b>cuong nguyen<br>
<b>Sent:</b> Tuesday, 29 November 2011 2:28 PM<br>
<b>To:</b> Discussion list for GROMACS users<br>
<b>Subject:</b> [gmx-users] how to know the pH of a solution<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p>&nbsp;</o:p></p>
<p class="MsoNormal">Dear,<br>
<br>
I have made a 10x10x10 box with 200 hexanoic acid molecules and fill full of water.<br>
<br>
Please let me know how can I do to know and change the pH of this solution?<br>
<br>
Thank you very much.<br>
<br>
<br>
Cheers,<br>
<br>
&nbsp;<o:p></o:p></p>
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<p class="MsoNormal">Nguyen Van Cuong<o:p></o:p></p>
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<p class="MsoNormal">PhD student - Curtin University of Technology<o:p></o:p></p>
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<p class="MsoNormal">Mobile: (&#43;61) 452213981<o:p></o:p></p>
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<p class="MsoNormal">&nbsp;<o:p></o:p></p>
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<p class="MsoNormal"><o:p>&nbsp;</o:p></p>
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