<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" class="gmail_attr">On Sat, 25 Apr 2020 at 06:26, Sun Peng <<a href="mailto:sp05...@gmail.com">sp05...@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">https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/MOTION/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" class="gmail_attr">On Sat, 25 Apr 2020 at 10:46, RUPESH TIWARI <<a href="mailto:rupesh...@gmail.com" target="_blank">rupesh...@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>
<p></p>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAHo%2BLD5_Hpm-WRj2pX-t9-9GoYqrFJWGW2XFBhERjtAS5eYT5w%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAHo%2BLD5_Hpm-WRj2pX-t9-9GoYqrFJWGW2XFBhERjtAS5eYT5w%40mail.gmail.com</a>.<br>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div style="color:rgb(0,0,0);font-family:"lucida Grande",Verdana,"Microsoft YaHei";font-size:12px;line-height:18px"><b>祝您天天开心如意！</b></div><div style="color:rgb(0,0,0);font-family:"lucida Grande",Verdana,"Microsoft YaHei";font-size:12px;line-height:18px"><b>孙鹏 </b></div><div style="color:rgb(0,0,0);font-family:"lucida Grande",Verdana,"Microsoft YaHei";font-size:12px;line-height:18px"><b>+86 15913131189</b></div><div style="color:rgb(0,0,0);font-family:"lucida Grande",Verdana,"Microsoft YaHei";line-height:18px"><strong style="font-family:Verdana;text-align:right"><font size="2">中山大学 化学院<br><span style="font-family:"arial black","avant garde"">广东省广州市海珠区新港西路135号 510275</span></font></strong><b style="font-size:12px"><br></b></div><div style="color:rgb(0,0,0);font-family:"lucida Grande",Verdana,"Microsoft YaHei";font-size:12px;line-height:18px"><b><font face="Arial"><i>Your sincerely</i></font></b></div><div style="color:rgb(0,0,0);font-family:"lucida Grande",Verdana,"Microsoft YaHei";font-size:12px;line-height:18px"><b><font face="Arial"><i>Peng Sun</i></font></b></div></div></div></div></div>
<p></p>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CA%2Bs%2BYC1n_oOSwzV-1aZ7F%2BkQ21vsDmmCPMicVeg_NzA0wMg3Aw%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/CA%2Bs%2BYC1n_oOSwzV-1aZ7F%2BkQ21vsDmmCPMicVeg_NzA0wMg3Aw%40mail.gmail.com</a>.<br>
</blockquote></div>