<div dir="ltr">Okay thank you.<div><br></div><div>Abdullah<br><br>On Friday, May 8, 2020 at 5:50:54 PM UTC+9, Matthias Krack wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">





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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Dear Abdullah Bin Faheem</span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">yes, the SCCS implementation in CP2K requires periodic boundary conditions in agreement to your observation.</span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Best regards</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias</span></p>
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<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"> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="rvuEub5-AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="rvuEub5-AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>>
<b>On Behalf Of </b>Abdullah Bin Faheem<br>
<b>Sent:</b> Freitag, 8. Mai 2020 08:27<br>
<b>To:</b> cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="rvuEub5-AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>><br>
<b>Subject:</b> [CP2K:13260] Problems with SCCS and non-periodic boundary conditions</span></p>
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<p class="MsoNormal">Greetings everyone, </p>
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<p class="MsoNormal">I intend to run AIMD of two molecules (polymer with another molecule) with the SCCS implicit model and non-periodic boundary conditions. I used the implicit solvent model as studying solute-solvent interactions are not important for my
 study.</p>
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<p class="MsoNormal">However, when I do I've noticed that around 50 fs, the ends of a polymer molecule begin to distort unnaturally. When trying the same system with periodic boundary conditions, no such distorting was observed. Does that mean that the non-periodic
 boundary condition does not work well with the SCCS model?</p>
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<p class="MsoNormal">I have attached the input and output files for all cases. Any help would be greatly appreciated.</p>
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<p class="MsoNormal">Thank you</p>
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<p class="MsoNormal">Best Regards</p>
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<p class="MsoNormal">Abdullah Bin Faheem</p>
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