Two questions about METADYNamics

[Marcella Iannuzzi]

Dear William,

How the FES changes with temperature  depends on the system.
The .restart file contains the position and size of the spawned hills.
Regards
Marcella


On Friday, July 27, 2018 at 2:19:12 PM UTC+2, William Tao wrote:
>
> Dear CP2K community,
>
> I am now running meta-dynamics simulations for a quite small system (<10 
> atoms). 
>
> I have two questions concerning the meta-dynamics.
>
> 1. If I run two meta-dynamics simulations, where only the temperature is 
> different (one high and the other low), should we expect two different free 
> energy profile? Especially the barrier height.
>
> 2. I found in one tutorial to use "graph" program to obtain the FES data 
> by using ".restart" file. What information is contained in such a 
> ".restart" file that can be used to calculate the free energy profile?
>
> Thank you.
>
> Best regards,
>
> William
>
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