<div dir="ltr">Obviously, life isn't that easy.<div>You have to compile Plumed and link it with CP2K. </div><div>https://www.cp2k.org/howto:install_with_plumed<br><br>On Saturday, March 10, 2018 at 10:38:21 PM UTC-8, Conrad wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">You would need to triple check!<br><br>There is an interface.<br><br>Activate it with the USE_PLUMED keyword:<br><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/FREE_ENERGY/METADYN.html#list_USE_PLUMED" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FMOTION%2FFREE_ENERGY%2FMETADYN.html%23list_USE_PLUMED\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFrvPBQJ2Ep60JLhUvNtMpU4OZ8CA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FMOTION%2FFREE_ENERGY%2FMETADYN.html%23list_USE_PLUMED\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFrvPBQJ2Ep60JLhUvNtMpU4OZ8CA';return true;">https://manual.cp2k.org/trunk/<wbr>CP2K_INPUT/MOTION/FREE_ENERGY/<wbr>METADYN.html#list_USE_PLUMED</a><br>Then specify the path to your Plumed input file with PLUMED_INPUT_FILE:<br><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/FREE_ENERGY/METADYN.html#PLUMED_INPUT_FILE" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FMOTION%2FFREE_ENERGY%2FMETADYN.html%23PLUMED_INPUT_FILE\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEAZQnNYzk-Dztg5MXH0mfDBqM5_w';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FMOTION%2FFREE_ENERGY%2FMETADYN.html%23PLUMED_INPUT_FILE\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEAZQnNYzk-Dztg5MXH0mfDBqM5_w';return true;">https://manual.cp2k.org/trunk/<wbr>CP2K_INPUT/MOTION/FREE_ENERGY/<wbr>METADYN.html#PLUMED_INPUT_FILE</a><br><br>To set up the umbrella sampling, or any kind of free energy method with Plumed, you set up your collective variable and sampling method in the Plumed input file. <br>To do this, consult the Plumed manual:<br><a href="https://plumed.github.io/doc-v2.4/user-doc/html/index.html" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fplumed.github.io%2Fdoc-v2.4%2Fuser-doc%2Fhtml%2Findex.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNF9K_4JajszZL-_m5Sx6Ik8KMl5Tw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fplumed.github.io%2Fdoc-v2.4%2Fuser-doc%2Fhtml%2Findex.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNF9K_4JajszZL-_m5Sx6Ik8KMl5Tw';return true;">https://plumed.github.io/doc-<wbr>v2.4/user-doc/html/index.html</a><br>And the tutorials:<br><a href="https://plumed.github.io/doc-v2.4/user-doc/html/tutorials.html" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fplumed.github.io%2Fdoc-v2.4%2Fuser-doc%2Fhtml%2Ftutorials.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEyzCJ1MJB4veT2arqoRTWznhbwHw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fplumed.github.io%2Fdoc-v2.4%2Fuser-doc%2Fhtml%2Ftutorials.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEyzCJ1MJB4veT2arqoRTWznhbwHw';return true;">https://plumed.github.io/doc-<wbr>v2.4/user-doc/html/tutorials.<wbr>html</a><br><br>For general Plumed support, consult the Google group:<br><a href="https://groups.google.com/forum/#!forum/plumed-users" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/forum/#!forum/plumed-users';return true;" onclick="this.href='https://groups.google.com/forum/#!forum/plumed-users';return true;">https://groups.google.com/<wbr>forum/#!forum/plumed-users</a><br><br><br>Best wishes,<br>Conrad<br><br>On Saturday, 10 March 2018 05:55:11 UTC, Yuke Li  wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">I double check. there is no plumed interface for cp2k. <br><br>在 2018年3月6日星期二 UTC+8下午12:26:32，Yingchun Zhang写道：<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">plumed can be used to perform US</div></blockquote></div></blockquote></div></blockquote></div></div>