[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, 
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