[CP2K-user] [CP2K:18542] Problems with metadynamics

Nacho Sanz Martinez naxo.sanzmartinez at gmail.com
Wed Mar 15 18:02:59 UTC 2023

I am trying to explore the potential energy surface in the reaction 
mechanism of an enzyme.
I am able to scan based on different collective variables, but  I am having 
some problems.
For the reaction to happen, an O of a serine has to attack a C-O-P... 
almost simultaneously the H of the Serine (OH) is transferred to an O(-1) 
of a nearby glutamic acid.
When I look at the geometries, the metadynamics seem to sweep well until 
the H from the serine passes to glutamate. When this happens, the hydrogens 
of the CH2 groups begin to pass from one group to another, compensating for 
the negative charge generated, but never giving rise to the reaction.
This has to be much more energetic than the reaction itself.
I know it's a very particular hard probability question, but can someone 
help me?
in this post you can see one of my input files



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