<div dir="ltr">Hi Marcella,<br>Many thanks for your suggestion (with a very long delay).<br><br>Best regards,<br> - Fernan<br><br>On Saturday, November 12, 2016 at 12:02:26 PM UTC+1, Marcella Iannuzzi wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hello Fernan,<div><br></div><div>you can try by defining thermal regions in the MD section, like</div><div><p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    TEMPERATURE 300.0</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><br></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    TEMP_KIND</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><br></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>    &THERMAL_REGION</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      &DEFINE_REGION</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>        TEMPERATURE  300</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>        TEMP_TOL  100</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>@include list_of_atoms.inc</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      &END</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      &DEFINE_REGION</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>        TEMPERATURE  10000000</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>        LIST  4211</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>      &END</span></p><div><br></div><div>You need the TEMP_TOL though to keep the temperature of the subsection of atoms.</div><div>If I am not wrong, it is not possible to set a proper thermostat for one defined region alone.</div><div><br></div><div>Kind regards</div><div>Marcella</div><br>On Tuesday, November 8, 2016 at 12:53:45 PM UTC+1, Fernan Saiz wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello,<br>I wonder if it could be possible to set two different temperatures for two groups of atoms that are in contact by a flat interface in cp2k.<br><br>Thanks,<br>Fernan Saiz, Ph.D.<br>Department of Chemistry<br>Imperial College London<br><br></div></blockquote></div></div></blockquote></div>