<div dir="ltr"><div class="gmail_default" style="font-family:'comic sans ms',sans-serif"><div class="gmail_default">Dear All</div><div class="gmail_default"><br></div><div class="gmail_default">I have four Ionic Liquid (IL) cation and anion. Each cation and anion make ILs pairs that have same cation with different anion and again same anion with different cation. </div><div class="gmail_default">Its means my combination is like that, for same cation</div><div class="gmail_default"><br></div><div class="gmail_default">Cation + Anion</div><div class="gmail_default"> A B</div><div class="gmail_default"> A C</div><div class="gmail_default"> A D</div><div class="gmail_default"> A E</div><div class="gmail_default"><br></div><div class="gmail_default">Again for same anion </div><div class="gmail_default"><br></div><div class="gmail_default"><div class="gmail_default">Cation + Anion</div><div class="gmail_default"> A B</div><div class="gmail_default"> A1 B</div><div class="gmail_default"> A2 B</div><div class="gmail_default"> A3 B</div></div><div class="gmail_default"><br></div><div class="gmail_default">From this combination I have total sixteen pairs of cation and anion. In practice I am following this protocol for calculation of charge for these Ionic Liquid (ILs) pairs.<br></div><div class="gmail_default"><br></div><div class="gmail_default">Separately each pair of Ionic liquid are optimized and charge is calculating using gaussian one by one. Here I have confusion that can I used one cation charge with all different anion charge and in the same way one anion charge with different cation charge. This calculated charge I am using with OPLS force field.</div><div class="gmail_default"><br></div><div class="gmail_default">Please suggest me </div><div class="gmail_default">1 Can I used the single calculated charge for cation with all different anion and vice-versa.</div><div class="gmail_default">2 What are those important point I have to consider during the charge calculation. </div><div class="gmail_default"><br></div><div class="gmail_default">My choice of IL are ammonium, imadizolium based.</div><div class="gmail_default"><br></div><div class="gmail_default">Thank you in advance for your guidance.</div><div class="gmail_default"><br></div><div class="gmail_default">Regards</div><div class="gmail_default">Rahman</div><div><br></div></div><div><div class="gmail_signature"><div dir="ltr">'''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''<br><font size="1"><span style="font-family:verdana,sans-serif"><b>M<font size="1">d</font> H<font size="1">omaidur</font> R<font size="1">ahman</font></b><br>PhD Research Scholar<br>Computational Biophysics Lab.<br>Department of Biotechnology<br>Indian Institute of Technology-Madras<br>Chennai-600 036<br><b style="color:rgb(0,0,153)">Mobile No = +91- 7845991785</b></span></font><br>'''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''<br></div></div></div>
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