[CP2K-user] cobalt ions PMF

[Arun Srikanth]

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 
Arun 


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190426/ddb83edd/attachment.htm>