[CP2K-user] [CP2K:18579] CP2K Tutorial - TS optimization for reaction mechanisms of enzymes

'up201...@g.uporto.pt' via cp2k cp2k at googlegroups.com
Wed Mar 22 20:52:10 UTC 2023

Dear CP2K users,

I've recently developed a CP2K tutorial to find and optimize TS geometries 
for enzymatic mechanisms (using QM/MM). You can find it in the following 
public repository:


This tutorial was made possible due to the valuable contributions found in 
this discussion group, however, since I'm no CP2K expert, I'd appreciate if 
you could give me some feedback on how to improve it.

My best regards,
Alexandre Pinto

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