[CP2K-user] cobalt ions PMF

Arun Srikanth askfo... at gmail.com
Fri Apr 26 17:13:49 UTC 2019

Hello CP2K users and community. 

I am trying to calculate the PMF of cobalt ions in water. 

I plan to use BOMD (quickstep) simulations (Is this the right approach?). 

Can you please share your experience in calculating the PMF of two 
like-charged ions in water using CP2K?.

I have an MD background. My first time doing AIMD (ab-initio)
Is there anything I should look out for.

Thank you 

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