free energy profile calculation

Marcella Iannuzzi marci... at gmail.com
Sat Nov 12 12:11:16 CET 2016


Hi Jie,

Indeed in the restart file all required information to build the free 
energy hyper surface are stored, i.e, positions, widths and heights of the 
hills. To sum up the Gaussians you can use the tool that you prefer.
As previously suggested the tool provided with plumed would be a solution.
Another possibility would be the sub-program graph that is compiled 
together with cp2k.

Kind regards
Marcella

On Tuesday, November 8, 2016 at 4:46:55 PM UTC+1, Jie Zhong wrote:
>
> Hi all,
>
> I am trying to get familiar with cp2k metadynamics method. I have finished 
> the calculation.
> I was told to use the restart file to plot free energy profile as function 
> of collective variable. How can I do it?
> The restart file has been attached.
> Any suggestion is appreciated.
>
> Best
> Jie
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161112/eed060d9/attachment.html>


More information about the CP2K-user mailing list