[CP2K-user] [CP2K:20927] [Metadynamics]How can the height of Gaussian hills be dynamically changed during metadynamics

Jundi Wang wangjundi1201 at gmail.com
Thu Nov 28 08:38:37 UTC 2024


Hello, all,

I recently read a paper about utilizing CP2K for metadynamics in acid 
catalysis within zeolites. It mentioned the adjustment of Gaussian hill 
heights as follows: *"After each barrier recrossing the height of the hills 
is halved until the hill height is lower than 1 kJ/mol."*

I am curious about how this can be implemented in CP2K. Is there a specific 
setting to achieve this, or does it require performing well-tempered 
metadynamics?

Here is the DOI of this paper: https://doi.org/10.1016/j.jcat.2016.05.018
Thanks in advance and Looking forward for a reply.

Best,
Wang

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