[CP2K-user] Is there a proper tutorial on how to use FREE_ENERGY calculations?

Dev Rana dev.... at gmail.com
Wed Nov 11 05:28:08 UTC 2020


I'm trying to use thermodynamic integration or umbrella sampling to obtain 
solvation and molecule free energies. Unfortunately, there are no good 
tutorials in CP2K to do this. Are there good external tutorials or 
publications that can help to navigate this?

Best Regards,
Devyesh Rana
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