How to pass the MD velocity back to next step if the velocity has been changed manually?

tao liu liut... at
Mon Jun 15 17:27:59 UTC 2015

Dear Samuel,

Thanks for your reply.

What I want to do is to implement my script (to calculation the thermal 
conductivity) into CP2K, so to swap the velocity is just one line in my 
script. Moreover, it should be a very long simulation like 50ps and I need 
to swap the velocity very 50 fs. So I am seeking a automatic way to pass 
the velocity back to CP2K.  


On Monday, June 15, 2015 at 1:27:17 PM UTC+1, Samuel Andermatt wrote:
> Can't you just run the simulation until this NVT step and then write a 
> restart file. In the restart file you should easily be able to manually 
> swap the velocities.
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