[CP2K-user] MD calcultaion in surfaces

choo... at gmail.com choo... at gmail.com
Wed May 1 18:21:37 UTC 2019

Hello everyone

I am trying to do MD calculations with the DFT method on surfaces and an 
additional molecule on the surface, however I have not been able to do this 
calculation. I have also tried to fix some atoms, however, but I think that 
for the calculation of MD the atoms can not remain fixed.

If someone has an example or can help me, I would appreciate it.


Christian Rodriguez
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