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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">One could possibly also “abuse” the
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD/CASCADE.html">&CASCADE section</a> for that purpose which allows the transfer of certain amount of kinetic energy to a list of atoms.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>On Behalf Of </b>Marcella Iannuzzi<br>
<b>Sent:</b> Freitag, 23. Oktober 2020 14:47<br>
<b>To:</b> cp2k <...@googlegroups.com><br>
<b>Subject:</b> [CP2K:14109] Re: How to set the initial molecular velocity</span><span style="font-size:11.0pt;font-family:"MS Gothic"">？</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"><o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Dear Tlyer,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">One way to achieve this is to prepare the system with some MD run at a desired temperature.<o:p></o:p></p>
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<p class="MsoNormal">Then you restart the MD from the generated .restart file, where you have ad hoc modified the velocities of the atoms that you want to accelerate.<o:p></o:p></p>
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<p class="MsoNormal">Obviously in the EXT_RESTART section the restarting of velocities has to be activated. <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Kind regards<o:p></o:p></p>
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<p class="MsoNormal">Marcella<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><o:p> </o:p></p>
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<p class="MsoNormal">On Sunday, October 18, 2020 at 2:17:09 PM UTC+2 <a href="mailto:ts...@gmail.com">
ts...@gmail.com</a> wrote:<o:p></o:p></p>
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<p class="MsoNormal">Dear users<span style="font-family:"MS Gothic"">：</span><o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal">Recently,i read a paper refers to a molecule with a setted velocity colliding with a air-water interface. So i am confused with the velocity setting . If i want give a velocity for my one molecule ,which session should i place the keyword
in ? And what else important settings i should focus . <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">thanks<span style="font-family:"MS Gothic"">！</span><o:p></o:p></p>
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<p class="MsoNormal">Tlyer<o:p></o:p></p>
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