<div dir="ltr"><div>Hi,</div><div><br></div><div>What box size do you need? CP2K has water boxes in /test/QS/benchmark, <br></div><div><br></div><div><div style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;" class="prettyprint"><code class="prettyprint"><div class="subprettyprint"><span style="color: #000;" class="styled-by-prettify">H2O</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">1024.inp</span><span style="color: #000;" class="styled-by-prettify"> H2O</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">128.inp</span><span style="color: #000;" class="styled-by-prettify"> H2O</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">2048.inp</span><span style="color: #000;" class="styled-by-prettify"> H2O</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">256.inp</span><span style="color: #000;" class="styled-by-prettify"> H2O</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">32.inp</span><span style="color: #000;" class="styled-by-prettify"> H2O</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">4096.inp</span><span style="color: #000;" class="styled-by-prettify"> H2O</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">512.inp</span><span style="color: #000;" class="styled-by-prettify"> H2O</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">64.inp</span><span style="color: #000;" class="styled-by-prettify"> H2O</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">8192.inp</span></div></code></div><br>They are pre-equilibrated boxes using TIP5P, 1 bar, and at 300 K. Just copy the coordinates out of there.<br></div><div><br></div><div>-T<br></div><br>On Thursday, December 5, 2019 at 5:15:41 PM UTC-4, alejandro martinez wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Good afternoon dear developer friends, I have a doubt. I need to prepare a water box for a dynamic and I would like to know what program can be done that does not require many facilities .. greetings<br></div></blockquote></div>