<div dir="ltr">Note this will only work for MD, not geometry optimization.<br><br>On Tuesday, August 6, 2019 at 3:19:16 PM UTC+1, Jinggang Lan wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Define a CV and apply CONSTRAINT  </div><div><br></div><div>&CONSTRAINT</div><div>     &COLLECTIVE</div><div>       INTERMOLECULAR T</div><div>       COLVAR 1 </div><div>       &RESTRAINT</div><div>         K=5.0</div><div>       &END</div><div>       TARGET</div><div>    &END COLLECTIVE</div><div>  &END CONSTRAINT</div><div><br></div><div><a href="https://www.cp2k.org/exercises:2019_uzh_acpc2:ex02" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2019_uzh_acpc2%3Aex02\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHVYxqfonYJyRGOcZSje7yGMvPBJQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2019_uzh_acpc2%3Aex02\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHVYxqfonYJyRGOcZSje7yGMvPBJQ';return true;">https://www.cp2k.org/<wbr>exercises:2019_uzh_acpc2:ex02</a><br></div><div><h2 style="font-weight:bold;line-height:1.2;clear:left;color:rgb(51,51,51);font-family:Arial,sans-serif"><font size="2">Ramachandran plot</font></h2><div style="color:rgb(51,51,51);font-family:Arial,sans-serif"></div></div><br>On Monday, 22 July 2019 06:20:17 UTC+2, Nam Tran  wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear CP2K's experts<br><div><br></div><div>Is there a way or trick to perform complex constraints in CP2K ?. </div><div>For example, I want to fix the center of a Benzen ring on top of a surface but lets the atoms of the molecule to routate freely around this center. </div><div><br></div><div><div>Best regards</div><div>Nam</div></div></div></blockquote></div></blockquote></div>