View this page "Using Multiple Walkers in the built-in Metadynamics module"

Teo teodor... at gmail.com
Fri Jul 10 12:27:52 UTC 2009


Hi all,
I have received quite few requests on how to use multiple walkers
metadynamics in CP2K. Here I provided a basic (definitely requires
stylistic improvements) layout on how to use multiple walkers in CP2K.
There is also a basic script which helps in setting-up the run. There
is room for everybody both to improve documentation and the script.
If you have additional comments on how to improve the implementation
itself in CP2K feel free to contact me for a discussion.
Regards,
Teo


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