[CP2K-user] Steered Molecular Dynamics

Dev Rana dev.... at gmail.com
Fri Oct 30 20:06:04 UTC 2020

Is there an easy way of preconfiguring a system for steered molecular 

Specifically, I'd like to understand a reaction in a solvent via AIMD. 
However, instead of waiting for spontaneous reactions to occur, I'd like to 
forcibly make particles interact. Using the potential of mean force to 
obtain transition states etc. Is there an easy way to constrain atoms and 
automatically have them incrementally move towards each other?

I think the nudged elastic band method might help, but this may not be the 
best avenue. 

Any suggestions?

Best Regards,
Devyesh Rana
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