[CP2K-user] Calculate MD with differents temperatures

chooj... at gmail.com chooj... at gmail.com
Thu Feb 7 00:57:20 UTC 2019


I would like to know how to calculate molecular dynamics with different 
temperatures, that is. from frame 1-100 to 300K, from 101-200 to 1000k and 
from 201-300 to 1500k.
This is because I want to start the calculation of MD at different 
temperatures by taking the last frame generated from the previous 
calculation, which if not done, is to begin to calculate from the initial 
Currently for the calculation of MD I use ENSEMBLE NVT.


Christian Rodriguez
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