[CP2K-user] [CP2K:11824] free energy calculation in pimd

Thomas Kühne tku... at gmail.com
Thu May 30 20:52:34 UTC 2019

Dear Webb Foo, 

using constrained MD the free energy profile can be computed in terms of the potential of mean force by means of the ensemble 
average of the Lagrange multipliers to constrain your reaction coordinate. You will find a particular good description in the SI of
the following paper: https://www.pnas.org/content/104/8/2626.short <https://www.pnas.org/content/104/8/2626.short>
However, when using PIMD, in my opinion the constraint has to be enforced on the ring-polymer centroid, which most likely 
requires a little bit of coding. 

Thomas Kühne

> Am 30.05.2019 um 10:16 schrieb Webb Foo <lta... at gmail.com>:
> Hello everyone,
> Can you explain me how to estimate the free energy profile from a pimd simulation, like constrained MD?
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Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
tdku... at mail.upb.de

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