<div dir="ltr">Thank you <span style="font-size:12.8px">Huiqun Zhou for your suggestions.</span><div><span style="font-size:12.8px"><br></span></div><div><font color="#000000"><span style="font-size:12.8px">Actually </span><span style="font-size:12.8px">I am trying to get a 2 pico-second  trajectory  using <b>NVE </b>condition. </span></font></div><div><font color="#000000"><span style="font-size:12.8px">But I could not find </span><span style="font-size:12.8px"> which flags in QE allowed </span><span style="font-size:12.8px">one </span><span style="font-size:12.8px">to get trajectories in </span><b style="font-size:12.8px">NVE </b><span style="font-size:12.8px">condition.</span></font></div><div><font color="#000000"><span style="font-size:12.8px"><br></span></font></div><div><font color="#000000"><span style="font-family:"Times New Roman",serif;font-size:12.8px">Please suggest a solution... </span><span style="font-size:12.8px"><br></span></font></div><div><span style="font-size:12.8px"><font color="#000000"><br></font></span><div class="gmail_extra"><span style="font-family:"times new roman",serif;font-size:12.8px;line-height:20.9px;white-space:pre-wrap"><font color="#000000">Best regards </font></span></div><div class="gmail_extra"><span style="font-family:"times new roman",serif;font-size:12.8px;line-height:20.9px;white-space:pre-wrap"><font color="#000000"><br></font></span></div><div class="gmail_extra"><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><font color="#000000">Narendra Nath Ghosh</font></b></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><font color="#000000">Research Associate</font></b></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><font color="#000000">University of Gour Banga</font></b></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><font color="#000000">Malda-732102</font></b></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><font color="#000000">India</font></b></p><p class="MsoNormal" style="margin-bottom:0.0001pt;color:rgb(80,0,80);font-size:12.8px;background-image:initial;background-repeat:initial"><b><br></b></p><p class="MsoNormal" style="margin-bottom:0.0001pt;color:rgb(80,0,80);font-size:12.8px;background-image:initial;background-repeat:initial"><b><br></b></p><div class="gmail_quote">On Fri, Jul 22, 2016 at 3:12 PM, hqzhou <span dir="ltr"><<a href="mailto:hqzhou@nju.edu.cn" target="_blank">hqzhou@nju.edu.cn</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">You simply cannot get 2 pico second trajectory in 10 steps! Your timestep may at most be 1fs.<br><div><u></u><div> </div><div> Huiqun Zhou<br><br></div><div style="color:rgb(0,0,0)"><div style="font-size:12px;font-family:"Arial Narrow";padding:2px 0px">------------------ Original ------------------</div><div style="font-size:12px;padding:8px;background:rgb(239,239,239)"><div><b>From: </b> "Narendranath Ghosh"<<a href="mailto:ghosh.naren13@gmail.com" target="_blank">ghosh.naren13@gmail.com</a>>;</div><div><b>Date: </b> Fri, Jul 22, 2016 02:17 AM</div><div><b>To: </b> "pw_forum"<<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>>; </div><div></div><div><b>Subject: </b> [Pw_forum]  MD trajectories in NVE and NVT condition</div></div><div><div class="h5"><div> </div><div dir="ltr"><span style="font-size:12.8px">Dear all </span><div style="font-size:12.8px">              <span>After successfully optimize a system (CNT+Fullerene) with 424 no of carbon atoms, I am trying to get a 2 pico-second  trajectory  using <b>Andersen thermostat</b>.</span></div><div style="font-size:12.8px"><span><br></span></div><div style="font-size:12.8px"><font face="Times New Roman, serif"><span style="font-size:12.8px">          What actually indicate that my system is achieved in equilibrium with the desired temperature (T=300 K)</span></font></div><div style="font-size:12.8px"><font face="Times New Roman, serif"><span style="font-size:12.8px"><br></span></font></div><div style="font-size:12.8px"><font face="Times New Roman, serif"><span style="font-size:12.8px">          As my system is very large Could I allowed to get 2 picosecond trajectory in 10 steps with 200fs in each steps.In this circumstances what will be my input geometry  in the next steps.</span></font></div><div style="font-size:12.8px"><font face="Times New Roman, serif"><span style="font-size:12.8px"><br></span></font></div><div style="font-size:12.8px"><font face="Times New Roman, serif"><span style="font-size:12.8px">          Is this last geometry of the 1st run will be the input geometry of the 2nd run and so on. Or something else.</span></font></div><div style="font-size:12.8px"><font face="Times New Roman, serif"><span style="font-size:12.8px"><br></span></font></div><div style="font-size:12.8px"><font face="Times New Roman, serif"><span style="font-size:12.8px">          </span></font><span>In QE which flags  allowed </span><span>one </span><span>to get trajectories in </span><b>NVE </b><span>condition.</span><b> </b></div><div><b><br></b></div><div style="font-size:12.8px"><font face="Times New Roman, serif"><span style="font-size:12.8px"><br></span></font></div><div style="font-size:12.8px"><font face="Times New Roman, serif"><span style="font-size:12.8px"><br></span></font></div><div style="font-size:12.8px"><font face="Times New Roman, serif"><span style="font-size:12.8px">           Please suggest a solution... </span></font></div><div style="font-size:12.8px"><font face="Times New Roman, serif"><span style="font-size:12.8px">    </span></font></div><div style="font-size:12.8px"><font face="Times New Roman, serif"><span style="font-size:12.8px"><br></span></font></div><div style="font-size:12.8px"><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><span>Narendra Nath Ghosh</span></b><span></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><span>Research Associate</span></b><span></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><span>University of Gour Banga</span></b><span></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><span>Malda-732102</span></b><span></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><span>India</span></b></p></div></div>

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