:(<br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Dec 2, 2019, 5:56 PM Travis <<a href="mailto:polla...@gmail.com">polla...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Hi,</div><div><br></div><div>Your current setup is more appropriate for production simulations. Try a stronger thermostating procedure,<br></div><div><br></div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div><span style="color:#000"> </span><span style="color:#660">&</span><span style="color:#000">MD<br> ENSEMBLE NVT<br> STEPS </span><span style="color:#066">6000</span><span style="color:#000"><br> TIMESTEP </span><span style="color:#066">0.5</span><span style="color:#000"><br> TEMPERATURE </span><span style="color:#066">300.0</span><span style="color:#000"><br> </span><span style="color:#660">&</span><span style="color:#000">THERMOSTAT<br> REGION GLOBAL<br> TYPE CSVR </span><span style="color:#800"># or AD_LANGEVIN is OK, use REGION MASSIVE with this one</span><span style="color:#000"><br> </span><span style="color:#660">&</span><span style="color:#000">CSVR </span><span style="color:#800"># Bussi velocity rescaling</span><span style="color:#000"><br> TIMECON </span><span style="color:#066">20</span><span style="color:#000"> </span><span style="color:#800"># can be 10-20 for very strong thermostat</span><span style="color:#000"><br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"><br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"><br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> MD</span></div></code></div></div><div><br></div><div>-T<br><br></div><br>On Sunday, December 1, 2019 at 7:36:32 AM UTC-4, SUBHASISH MALLICK wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>I am running a DFT-MD simulation considering 300 K as the temperature of the system under noose-hoover thermostat. But the simulation process reach to the equilibrium after 3 ps and the kinetic energy values indicate the temperature is around 200 K. I am attaching the particular section of the input herein.</div><div> &MD<br> ENSEMBLE NVT<br> STEPS 6000<br> TIMESTEP 0.5<br> TEMPERATURE 300.0<br> &THERMOSTAT<br> REGION MOLECULE<br> &NOSE<br> LENGTH 3<br> YOSHIDA 3<br> TIMECON 1000<br> MTS 2<br> &END NOSE<br> &END<br> &END MD<br></div><div>I am little confused that why the system is not reaching to the temperature 300 K. <br></div></div></blockquote></div>
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