<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "> Dear Francesco,<div><br class="webkit-block-placeholder"></div><div>there's no best method for such calculations. Experience accounts for more than half..</div><div>Anyway, assuming that you have some confidence with the code (CP2K) and in general with free energy methodologies,</div><div>at the moment you can try:</div><div><br class="webkit-block-placeholder"></div><div>1) Metadynamics</div><div>2) Umbrella sampling (not directly implemented in cp2k but you can easily do umbrella sampling with external scripting programs)</div><div>3) Thermodynamics integration (you can use cp2k to get the forces on the constraint, and control everything with external scripts)</div><div><br class="webkit-block-placeholder"></div><div>cheers,</div><div>Teo</div><div><br><div><div>On 7 May 2008, at 17:43, Francesco wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">Which is the best method to get it with cp2k ?</font></p> </blockquote></div><br></div></body></html>