<br />Please study the tutorial at the link that indicated in the previous email<div>Regards</div><div>Marcella</div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, September 1, 2025 at 4:27:07 PM UTC+2 kaustubh...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="auto">Thank you for the suggestion. Just one more doubt how to interpret the colvar metadynlog file because it comes without and headers. And after this runs should I do anything else to ensure the methane breaks to CH3 and H.</div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 1 Sept 2025, 15:50 Marcella Iannuzzi, <<a href data-email-masked rel="nofollow">marci...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hello ?<div><br></div><div>To combine all mid output in single files please add the following print section to the mid section </div><div><span style="box-sizing:border-box;line-height:1.4;font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;white-space:pre-wrap;margin:0px;padding:12px;display:block;overflow:auto;color:rgb(64,64,64);background-color:rgb(248,248,248)"> <span style="box-sizing:border-box;color:rgb(102,102,102)">&</span><span style="box-sizing:border-box">PRINT</span>
<span style="box-sizing:border-box;color:rgb(102,102,102)">&</span><span style="box-sizing:border-box">COLVAR</span>
<span style="box-sizing:border-box">COMMON_ITERATION_LEVELS</span> <span style="box-sizing:border-box;color:rgb(102,102,102)">3</span>
<span style="box-sizing:border-box;color:rgb(102,102,102)">&</span><span style="box-sizing:border-box">EACH</span>
<span style="box-sizing:border-box">MD</span> <span style="box-sizing:border-box;color:rgb(102,102,102)">1</span>
<span style="box-sizing:border-box;color:rgb(102,102,102)">&</span><span style="box-sizing:border-box">END</span> <span style="box-sizing:border-box">EACH</span>
<span style="box-sizing:border-box;color:rgb(102,102,102)">&</span><span style="box-sizing:border-box">END</span> <span style="box-sizing:border-box">COLVAR</span>
<span style="box-sizing:border-box;color:rgb(102,102,102)">&</span><span style="box-sizing:border-box">HILLS</span>
<span style="box-sizing:border-box">COMMON_ITERATION_LEVELS</span> <span style="box-sizing:border-box;color:rgb(102,102,102)">3</span>
<span style="box-sizing:border-box;color:rgb(102,102,102)">&</span><span style="box-sizing:border-box">EACH</span>
<span style="box-sizing:border-box">MD</span> <span style="box-sizing:border-box;color:rgb(102,102,102)">1</span>
<span style="box-sizing:border-box;color:rgb(102,102,102)">&</span><span style="box-sizing:border-box">END</span> <span style="box-sizing:border-box">EACH</span>
<span style="box-sizing:border-box;color:rgb(102,102,102)">&</span><span style="box-sizing:border-box">END</span> <span style="box-sizing:border-box">HILLS</span>
<span style="box-sizing:border-box;color:rgb(102,102,102)">&</span><span style="box-sizing:border-box">END</span> <span style="box-sizing:border-box">PRINT</span></span><span style="box-sizing:border-box;line-height:1.4;font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;white-space:pre-wrap;margin:0px;padding:12px;display:block;overflow:auto;color:rgb(64,64,64);background-color:rgb(248,248,248)"><span style="box-sizing:border-box"><br></span></span><br></div><div>Further explanation of the input and output can be found ot</div><div><a href="https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1" rel="noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1&source=gmail&ust=1756881663131000&usg=AOvVaw0NC33XFV4zPFq3-_ClLKZh">https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1</a><br></div><div>and</div><div><a href="https://manual.cp2k.org/trunk/methods/sampling/metadynamics.html" rel="noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/methods/sampling/metadynamics.html&source=gmail&ust=1756881663131000&usg=AOvVaw3vWqLkScziAx6UTWAEaWWQ">https://manual.cp2k.org/trunk/methods/sampling/metadynamics.html</a><br></div><div><br></div><div>Regards</div><div>Marcella</div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, August 31, 2025 at 11:54:32 AM UTC+2 <a href rel="noreferrer nofollow" data-email-masked>kaustubh...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hello, I am trying to break the methane molecule in the Mo2C+KCl molten system.<div>I have assigned two collective variables one C-H coordination number and other H-Surface atom coordination number. The metadynamics simulation is running but I am not able to interpret it. I am attaching the input and output metadynlog log please explain the output values and corresponding zeros. And for each step a new file is generated and I need one file like energies which store all step information.</div></div>
</blockquote></div>
<p></p></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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