[CP2K-user] Calculate MD with differents temperatures
chooj... at gmail.com
chooj... at gmail.com
Thu Feb 7 00:57:20 UTC 2019
Hello
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
information.
Currently for the calculation of MD I use ENSEMBLE NVT.
regards
Christian Rodriguez
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