<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Webb Foo, <div class=""><br class=""></div><div class="">using constrained MD the free energy profile can be computed in terms of the potential of mean force by means of the ensemble </div><div class="">average of the Lagrange multipliers to constrain your reaction coordinate. You will find a particular good description in the SI of</div><div class="">the following paper: <a href="https://www.pnas.org/content/104/8/2626.short" class="">https://www.pnas.org/content/104/8/2626.short</a></div><div class="">However, when using PIMD, in my opinion the constraint has to be enforced on the ring-polymer centroid, which most likely </div><div class="">requires a little bit of coding. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas Kühne</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">Am 30.05.2019 um 10:16 schrieb Webb Foo <<a href="mailto:lta...@gmail.com" class="">lta...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Hello everyone,<div class=""><br clear="all" class=""><div class="">Can you explain me how to estimate the free energy profile from a pimd simulation, like constrained MD?</div></div></div><div class=""><br class="webkit-block-placeholder"></div>
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