[CP2K-user] Quick Question: MASSIVE region in GLE thermostat and constrained atoms

Kevin amin.ja... at gmail.com
Thu May 9 13:59:17 UTC 2019

Dear all,

I was just wondering about finding a way to do MD simulations using GLE 
thermostat (colored-noise) and fixing some layers of the interacting 
surface. Is that even possible?!
I already tried and got an error mentioning that constraint is not 
available while using "REGION MASSIVE" option. I need to fix some layers in 
order to speed up the calculations. Any remark is highly appreciated.


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