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

tao liu liut... at
Wed Jun 17 05:56:31 UTC 2015

Could anyone tell me that which SUBROUTINE updates the MD simulation 
velocity for the next step? Thanks.


On Monday, June 15, 2015 at 6:27:59 PM UTC+1, tao liu wrote:
> 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.  
> Tao
> 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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