<div dir="ltr">This setting only works with MD, to my knowledge, not for GEO_OPT type runs. We don't (as far as I know) have any internal way of fixing particular bond lengths etc.<div><br>On Saturday, April 25, 2020 at 9:14:47 AM UTC+1, Patrick Gono wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear Rupesh,<div><br></div><div>You need to declare a collective variable representing the distance between the two atoms in the SUBSYS part of the FORCE_EVAL section. You specify the atoms by their indexes. Atoms are indexed in the order they appear in the coordinate section or the coordinate file. Indexing starts at 1:</div><div> &SUBSYS</div><div> ...</div><div> &COLVAR<br> &DISTANCE</div><div> ATOMS 11 35<br>
&END DISTANCE<br> &END COLVAR<br> &END SUBSYS<br></div><div><br></div><div>Next, in the MOTION section, you set the collective variable to the desired value:</div><div> &CONSTRAINT<br> &COLLECTIVE<br> TARGET 5.0833 ! this value is in bohr<br> INTERMOLECULAR T<br> COLVAR 1 ! index of the collective variable, in order of appearance in the SUBSYS section<br> &END COLLECTIVE<br> &END CONSTRAINT<br></div><div><br></div><div>I attach a sample input file for your convenience.</div><div><br></div><div>Yours sincerely,</div><div>Patrick Gono</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr">On Sat, 25 Apr 2020 at 06:26, Sun Peng <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="ncOX_u3QAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">sp...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hi, Rajaraman,<div>In my opinion, you can just fix the two atoms in three directions by adding the &CONSTRAINT subsection under the section MOTION. For more details, you can check the reference manual website:
<a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/MOTION/CONSTRAINT.html" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-7_1-branch%2FCP2K_INPUT%2FMOTION%2FCONSTRAINT.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGOUpvzGgH15uQbPkMgP2L7GItchA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-7_1-branch%2FCP2K_INPUT%2FMOTION%2FCONSTRAINT.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGOUpvzGgH15uQbPkMgP2L7GItchA';return true;">https://manual.cp2k.org/cp2k-<wbr>7_1-branch/CP2K_INPUT/MOTION/<wbr>CONSTRAINT.html</a><div><br></div><div>Penson </div><div>Sun Yat-sen University</div></div></div><br><div class="gmail_quote"><div dir="ltr">On Sat, 25 Apr 2020 at 10:46, RUPESH TIWARI <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="ncOX_u3QAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">rup...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear all,<div> I want to fix the distance between two atoms (non bonded) and optimise the whole systems using DFT in cp2k. Can anyone please tell me, how to fix the distance between two atoms. <br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><font face="comic sans ms, sans-serif" style="background-color:rgb(255,255,255)" color="#ff00ff">Rupesh Kumar Tiwari </font><div><font face="comic sans ms, sans-serif" style="background-color:rgb(255,255,255)" color="#ff00ff">C/o: Prof. Gopalan Rajaraman</font></div><div style="text-align:left"><font face="comic sans ms, sans-serif" style="background-color:rgb(255,255,255)" color="#ff00ff">Junior Research Fellow (CSIR)</font></div><div><font face="comic sans ms, sans-serif" style="background-color:rgb(255,255,255)" color="#ff00ff">Department of Chemistry</font></div><div><font face="comic sans ms, sans-serif" style="background-color:rgb(255,255,255)" color="#ff00ff">IIT Bombay</font></div><div><font face="comic sans ms, sans-serif" style="background-color:rgb(255,255,255)" color="#ff00ff">Mumbai- 400076</font></div></div></div></div></div></div></div>
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