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

[Webb Foo]

Hi Thomas,
Thanks for your reply. And I'll have a try.

Cheers,
Webb

在 2019年5月31日星期五 UTC+8上午4:52:40，tkuehne写道：
>
> 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
> 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. 
>
> Best, 
> Thomas Kühne
>
> Am 30.05.2019 um 10:16 schrieb Webb Foo <l... at gmail.com <javascript:>>:
>
> 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
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> Germany
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