<div dir="ltr">Do you patch the i-pi with cp2k-4.1 sucessfully?<div>Could you give some instructions?<br><br>在 2015年9月23日星期三 UTC+8下午8:19:25，S Ling写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Hi</div><div><br></div><div>I am not very familiar with the PINT module in CP2K, but you may have a look at i-PI, see </div><div><br></div><div><a href="http://epfl-cosmo.github.io/gle4md/index.html?page=ipi" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fepfl-cosmo.github.io%2Fgle4md%2Findex.html%3Fpage%3Dipi\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGm6Km-AObSNSSUhtCF5NKzheFdhg';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fepfl-cosmo.github.io%2Fgle4md%2Findex.html%3Fpage%3Dipi\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGm6Km-AObSNSSUhtCF5NKzheFdhg';return true;">http://epfl-cosmo.github.io/<wbr>gle4md/index.html?page=ipi</a></div><div><br></div><div>It provides an interface to run PIMD calculations with CP2K.</div><div><br></div><div>SL</div><div><br></div></div><div><br><div class="gmail_quote">On 22 September 2015 at 19:27,  <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="s5l2uSn_AgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">lar...@lbl.gov</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear all,<div><br></div><div>I want to start using the path-integral MD capabilities of cp2k but unfortunately there is no much info as to what is the code doing or what the computational algorithms for the PINT module are (e.g. centroid MD, ring polymer MD?). Maybe I missed it but is there any publication focused on the PINT module in cp2k? What are the typical cp2k outputs from this kind of simulation? These simulations are very costly, especially if forces are calculated QM, so any info would about the tool be immensely helpful and reduce the "playing-around-to-see-what-<wbr>happens" stage. Thanks for your time!</div><div><br></div><div>Best,</div><div>Luis </div></div><span><font color="#888888">

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