CP2K tutorial for biochemical systems

Dries Van Rompaey dries.va... at gmail.com
Wed Jul 19 12:19:38 UTC 2017

Hi cp2k-users,

After experimenting with cp2k for a while I have written down a short 
tutorial on how to use cp2k for biochemical systems. The tutorial covers 
the setup of an enzyme system with ambertools followed by equilibration 
with cp2k at the MM level, after which we move the system to QM/MM for 
metadynamics simulations of an enzymatic reaction. I am far from an expert 
myself, but I thought this might be useful to people starting out. If you 
spot any mistakes or something that could be improved, please let me know. 
The tutorial can be found at https://driesvr.github.io/Tutorials/ as well 
as on the main cp2k wiki: https://www.cp2k.org/howto:biochem_qmmm. 

Kind regards


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