<div dir="ltr">Hi <span style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px;">Thomas,</span><div><font color="#000000" face="Helvetica"><span style="font-size: 12px;">Thanks for your reply. And I'll have a try.</span></font></div><div><font color="#000000" face="Helvetica"><span style="font-size: 12px;"><br></span></font></div><div><font color="#000000" face="Helvetica"><span style="font-size: 12px;">Cheers,</span></font></div><div><font color="#000000" face="Helvetica"><span style="font-size: 12px;">Webb<br></span></font><br>在 2019年5月31日星期五 UTC+8上午4:52:40，tkuehne写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word">Dear Webb Foo, <div><br></div><div>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>average of the Lagrange multipliers to constrain your reaction coordinate. You will find a particular good description in the SI of</div><div>the following paper: <a href="https://www.pnas.org/content/104/8/2626.short" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.pnas.org%2Fcontent%2F104%2F8%2F2626.short\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFLuIlfIaf3bvahh7e8sdH8uKl3Rw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.pnas.org%2Fcontent%2F104%2F8%2F2626.short\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFLuIlfIaf3bvahh7e8sdH8uKl3Rw';return true;">https://www.pnas.org/<wbr>content/104/8/2626.short</a></div><div>However, when using PIMD, in my opinion the constraint has to be enforced on the ring-polymer centroid, which most likely </div><div>requires a little bit of coding. </div><div><br></div><div>Best, </div><div>Thomas Kühne</div><div><br><div><blockquote type="cite"><div>Am 30.05.2019 um 10:16 schrieb Webb Foo <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="GM5k7k76CAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">l...@gmail.com</a>>:</div><br><div><div dir="ltr">Hello everyone,<div><br clear="all"><div>Can you explain me how to estimate the free energy profile from a pimd simulation, like constrained MD?</div></div></div><div><br></div>

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