<div dir="ltr"><font face="georgia, serif" size="2">Hello everyone, </font><div><font face="georgia, serif" size="2"><br></font></div><div><font face="georgia, serif" size="2">While running 3rd part of tutorial <a href="https://www.cp2k.org/howto:biochem_qmmm?s[]=biochemical">biochemical QMMM</a> , program break down due to the error "<font color="#ff9900">geometry wrong or emax_spline too small</font></font><span style="font-family: georgia, serif; font-size: small;">" .</span></div><div>In <a href="https://groups.google.com/forum/#!searchin/cp2k/geometry$20wrong$20or$20emax_spline$20too$20small|sort:date/cp2k/tJSc9rm0ISk/_DmAFsQYBAAJ">another discussion</a> , <font face="georgia, serif">jgh suggested that we can either use a flexible water FF or add constraints</font>. <font face="georgia, serif">I want to know where should constraints</font><br></div><div><font face="georgia, serif">should be added. </font></div><div><font face="georgia, serif"><br></font></div><div><font face="georgia, serif">I have tried add <div class="prettyprint" style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;"><code class="prettyprint"><div class="subprettyprint"><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">CONSTRAINT<br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">FIXED_ATOMS<br> LIST </span><span style="color: #066;" class="styled-by-prettify">2132</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">2120</span><span style="color: #000;" class="styled-by-prettify"><br> </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"><br></span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span></div></code></div><br></font></div><div><font face="georgia, serif">But there exists another problem.</font></div><div><font face="georgia, serif"><br></font></div><div><font face="georgia, serif">Any suggestion will be appreciated.</font></div><div><font face="georgia, serif"><br></font></div><div><font face="georgia, serif"><br></font></div></div>