[CP2K-user] [CP2K:18057] starting a AI MD simulation from minimised structure

jing liang jingliang2015 at gmail.com
Sun Nov 20 07:33:00 UTC 2022


I created a simulation box manually and then started a minimisation process
by using geometry optimisation. My goal is not to get a fully optimised 
but to start a MD simulation using the NVE ensemble. My question is if one 
a fully optimised structure in order to start MD or if there is a criterion 
to say
that the minimised structure is already fine? 

I am coming from classic MD simulations where some software suggest to have
the forces converged up to some particular threshold. 


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