[CP2K-user] [CP2K:19835] Mostafa Abedi e-mail + help with neural network potential

Marco Gallo mgallo at itcj.edu.mx
Mon Jan 29 01:37:32 UTC 2024


Hi I want to ask Mosfata Abedi, 

Questions about the paper that he published titled "J. Chem. Theory Comput. 
2023, 19, 7825−7832", 
But somehow his e-mail given in the JCTC is not working.

Email: mostafa_abedi at brown.edu

I am trying to create neural network potential for an aqueous -peptide 
system, and I trained the model using 1320 structures obtained from 
cp2+metadynamics, 

But the trajectory that I obtain using the nnp potential is very unstable.
Any help is appreciated.

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