
<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:14pt"><div style="font-family: times new roman, new york, times, serif; font-size: 14pt;"><div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"><div id="yiv230548856"><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:14pt;"><div><span></span>Dear

 All<br></div><div style="font-family:times new roman, new york, times, serif;font-size:14pt;"><div style="font-family:times new roman, new york, times, serif;font-size:12pt;"><div id="yiv230548856"><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:14pt;"><div>

<span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps">I</span> <span title="Click for alternate translations" class="yiv230548856hps">want</span> <span title="Click for alternate translations" class="yiv230548856hps">to</span> <span title="Click for alternate translations" class="yiv230548856hps">simulate</span> <span title="Click for alternate translations" class="yiv230548856hps">a</span>&nbsp;</span><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps"></span> <span title="Click for alternate translations" class="yiv230548856hps">box</span></span><span id="yiv230548856result_box" class="yiv230548856" lang="en"> </span><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps">filled</span></span><span

 id="yiv230548856result_box" class="yiv230548856" lang="en"> <span title="Click for alternate translations" class="yiv230548856hps">water</span><span title="Click for alternate translations" class="yiv230548856hps"></span> <span title="Click for

 alternate translations" class="yiv230548856hps">that</span> <span title="Click for alternate translations" class="yiv230548856hps">includes 10 </span></span><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps">sodium ion</span></span><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps"></span> <span title="Click for alternate translations" class="yiv230548856hps">and 9</span> <span title="Click for alternate translations" class="yiv230548856hps">chloride</span> <span title="Click for alternate translations" class="yiv230548856hps">ion</span> <span title="Click for alternate translations" class="yiv230548856hps"></span>.<br> <span title="Click for alternate translations" class="yiv230548856hps"></span></span><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click

 for alternate translations" class="yiv230548856hps"></span><span title="Click for alternate translations" class="yiv230548856hps"></span><span title="Click

 for alternate translations" class="yiv230548856hps"></span><span title="Click for alternate translations" class="yiv230548856hps">a chlorine </span></span><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps">fixed</span> <span title="Click for alternate

 translations" class="yiv230548856hps">place</span></span><span id="yiv230548856result_box" class="yiv230548856" lang="en"> <span title="Click for alternate translations" class="yiv230548856hps">in center of </span><span title="Click for alternate

 translations" class="yiv230548856hps">box</span></span> simulation<span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps"></span><span title="Click for alternate translations" class="yiv230548856hps"></span><span title="Click for alternate translations" class="yiv230548856hps"></span><span title="Click for alternate translations" class="yiv230548856hps"></span><span title="Click for alternate translations" class="yiv230548856hps"></span><span title="Click for alternate translations" class="yiv230548856hps"></span><span title="Click for alternate translations" class="yiv230548856hps"></span><span title="Click for alternate translations" class="yiv230548856hps"></span> <span title="Click for alternate translations" class="yiv230548856hps">to</span> <span title="Click for alternate translations" class="yiv230548856hps">see</span> <span title="Click for alternate

 translations" class="yiv230548856hps">how it</span> <span title="Click for alternate translations" class="yiv230548856hps">affects</span> <span title="Click for alternate

 translations" class="yiv230548856hps">the</span> <span title="Click for alternate translations" class="yiv230548856hps">distribution</span> ions .<br> <span title="Click for alternate translations" class="yiv230548856hps">Two</span> <span title="Click for alternate translations" class="yiv230548856hps">graphs</span> <span title="Click for alternate translations" class="yiv230548856hps">were obtained</span> <span title="Click for alternate translations" class="yiv230548856hps">for the</span> <span title="Click for alternate translations" class="yiv230548856hps">distribution</span> <span title="Click for alternate translations" class="yiv230548856hps">of ions</span> than to Cl fix (</span><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps">chlorine </span></span><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate

 translations" class="yiv230548856hps">fix</span></span><span id="yiv230548856result_box" class="yiv230548856" lang="en"> </span><span id="yiv230548856result_box" class="yiv230548856" lang="en"> <span title="Click for alternate translations" class="yiv230548856hps">in center of </span><span title="Click for alternate

 translations" class="yiv230548856hps">box</span></span><span id="yiv230548856result_box" class="yiv230548856" lang="en">)<br> <span title="Click for alternate translations" class="yiv230548856hps">Question</span> :<span title="Click for alternate translations" class="yiv230548856hps"> </span></span><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps">Do</span> <span title="Click for alternate translations" class="yiv230548856hps">not </span></span><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps">very high</span></span><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps"> </span></span><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate

 translations" class="yiv230548856hps">Peak</span> <span title="Click for alternate translations" class="yiv230548856hps">chart</span> <span title="Click for alternate translations" class="yiv230548856hps"></span><span title="Click for alternate

 translations" class="yiv230548856hps"></span> <span title="Click for alternate translations" class="yiv230548856hps">in rdf sodium</span><span class="yiv230548856" title="Click for alternate translations"> than to Cl fix?</span></span><span></span></div><div><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps"><br></span></span></div><div><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps">The total</span> <span title="Click for alternate translations" class="yiv230548856hps">electrical charge = 10 + (-10) = 0<br></span></span></div><div id="yiv230548856"><div style="color:rgb(0, 0, 0);background-color:rgb(255, 255, 255);font-family:times new roman, new york, times, serif;font-size:14pt;"><div><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click

 for alternate translations" class="yiv230548856hps">Box : 2.65 *</span></span><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate

 translations" class="yiv230548856hps">2.65 *</span></span><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps">2.65 nm<br>force field : AMBER99SB-ILDN<br></span></span></div><div><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps">Number of Na : 10 <br></span></span></div><div><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps">Number of </span></span><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps">Cl : 9</span></span></div><div><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps">Number of </span></span><span id="yiv230548856result_box"

 class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps">Cl fix&nbsp; : 1</span></span></div><div><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps">Time simulation : 4 ns</span></span></div><div><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps">Water :

 TIP3P<br>file.mdp<br>; Run parameters<br>integrator&nbsp;&nbsp;&nbsp; = md-vv&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; <br>nsteps&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; = 2000000&nbsp;&nbsp;&nbsp; &nbsp;&nbsp; <br>dt&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; = 0.002&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; ; 2 fs<br>constraints&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; none&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; <br>ns_type&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; = grid&nbsp;&nbsp;&nbsp; &nbsp;&nbsp; <br>nstlist&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; = 5&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; <br>rlist&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; =

 1.0&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; <br>rcoulomb&nbsp;&nbsp;&nbsp; = 1.0&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; <br>rvdw&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; = 1.0&nbsp;&nbsp;&nbsp; &nbsp;&nbsp; <br>; Electrostatics<br>coulombtype&nbsp;&nbsp;&nbsp; = PME&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; <br>pme_order&nbsp;&nbsp;&nbsp; = 4&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; <br>fourierspacing&nbsp;&nbsp;&nbsp; = 0.15&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; <br>ewald_rtol&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 1e-05<br>optimize_fft&nbsp;&nbsp;&nbsp; = yes<br>; Temperature coupling is on<br>tcoupl&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; = nose-hoover&nbsp;&nbsp;&nbsp; <br>tc-grps&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; = System&nbsp;&nbsp;&nbsp; <br>tau_t&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; = 0.5&nbsp;&nbsp;&nbsp; &nbsp;&nbsp; <br>ref_t&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; = 298 &nbsp;&nbsp;&nbsp; &nbsp;&nbsp; <br>pbc&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp; = xyz&nbsp;&nbsp;&nbsp;

 &nbsp;&nbsp;&nbsp; <br>DispCorr&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = EnerPres<br>vdw-type&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = Cut-off<br>freezegrps&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = Cl fix<br>freezedim&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = Y Y Y<br><br></span></span></div><div><span id="yiv230548856result_box" class="yiv230548856" lang="en"><span title="Click for alternate translations" class="yiv230548856hps">Kind Regard<br></span></span></div></div></div></div></div><br><br></div></div></div></div><br><br></div></div></div></body></html>