[CP2K-user] QM/MM Metadynamics for reaction mechanism using cp2k

Shobhit Chaturvedi shob... at mtu.edu
Fri Aug 30 21:56:58 UTC 2019


Hi All,

I am trying to set up QM/MM Metadynamics for reaction mechanism 
calculations in enzymes using cp2k (new to cp2k and metadynamics). When 
starting from the reactant, the QM/MM metadynamics calculation reaches to 
the TS geometry (229.5 ps in the log file) but does not cross over to 
product. The calculations return to the reactant geometry. I have done the 
same calculation successfully with the same reactant geometry in ChemShell 
using QM/MM adiabatic mapping. I have attached the input script and 
metadynamics log file for reference. Is there any problem with my input 
parameters?

Thank you in advance.
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