[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181016/860d7f0b/attachment.htm>


More information about the CP2K-user mailing list