[CP2K-user] Velocity initialization in NVE simulations
DmitryZ
dmitr... at gmail.com
Wed Oct 17 06:01:47 UTC 2018
Dear Colleagues!
As far as I know, there are two ways to set the initial atomic velocities
in the NVE simulation:
1) Initialization randomly using MD / TEMPERATURE keyword
2) Initialization using FORCE_EVAL / SUBSYS / VELOCITY
My question is: does using of the VELOCITY section means cancellation of
the initialization through TEMPERATURE?
In other words, I want to make sure that when manually setting the
velocities of atoms (VELOCITY), the default temperature value of 300K will
not be taken into account by the program.
Best regards,
Dmitry
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