You simply cannot get 2 pico second trajectory in 10 steps! Your timestep may at most be 1fs.<br><div><includetail><div> </div><div> Huiqun Zhou<br><br></div><div style="font:Verdana normal 14px;color:#000;"><div style="FONT-SIZE: 12px;FONT-FAMILY: Arial Narrow;padding:2px 0 2px 0;">------------------ Original ------------------</div><div style="FONT-SIZE: 12px;background:#efefef;padding:8px;"><div id="menu_sender"><b>From: </b> "Narendranath Ghosh"<ghosh.naren13@gmail.com>;</div><div><b>Date: </b> Fri, Jul 22, 2016 02:17 AM</div><div><b>To: </b> "pw_forum"<pw_forum@pwscf.org>; <wbr></div><div></div><div><b>Subject: </b> [Pw_forum] MD trajectories in NVE and NVT condition</div></div><div> </div><div dir="ltr"><span style="font-size:12.8px">Dear all </span><div style="font-size:12.8px"> <span style=" ; ; ">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=" ; ; "><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=" ; ; ">In QE which flags allowed </span><span style=" ; ; ">one </span><span style=" ; ; ">to get trajectories in </span><b style=" ; ; ">NVE </b><span style=" ; ; ">condition.</span><b style=" ; ; "> </b></div><div><b style=" ; ; "><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=" ; ">Narendra Nath Ghosh</span></b><span style=" ; "></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><span style=" ; ">Research Associate</span></b><span style=" ; "></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><span style=" ; ">University of Gour Banga</span></b><span style=" ; "></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><span style=" ; ">Malda-732102</span></b><span style=" ; "></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;background-image:initial;background-repeat:initial"><b><span style=" ; ">India</span></b></p></div></div>
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