[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:
https://github.com/arvpinto/enzyme_ts_cp2k
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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