<div dir="ltr"><span style="font-size:12.8px">Dear all </span><div style="font-size:12.8px">              <span style="font-family:"Times New Roman",serif;font-size:12.8px">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 style="font-family:"Times New Roman",serif;font-size:12.8px"><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 style="font-family:"times new roman",serif;font-size:12.8px">In QE which flags  allowed </span><span style="font-family:"times new roman",serif;font-size:12.8px">one </span><span style="font-family:"times new roman",serif;font-size:12.8px">to get trajectories in </span><b style="font-family:"times new roman",serif;font-size:12.8px">NVE </b><span style="font-family:"times new roman",serif;font-size:12.8px">condition.</span><b style="font-family:"times new roman",serif;font-size:12.8px"> </b></div><div><b style="font-family:"times new roman",serif;font-size:12.8px"><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 style="font-family:"Times New Roman",serif">Narendra Nath Ghosh</span></b><span style="font-family:"Times New Roman",serif"></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><span style="font-family:"Times New Roman",serif">Research Associate</span></b><span style="font-family:"Times New Roman",serif"></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><span style="font-family:"Times New Roman",serif">University of Gour Banga</span></b><span style="font-family:"Times New Roman",serif"></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><span style="font-family:"Times New Roman",serif">Malda-732102</span></b><span style="font-family:"Times New Roman",serif"></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><span style="font-family:"Times New Roman",serif">India</span></b></p></div></div>