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

tao liu liut... at
Mon Jun 15 11:33:50 UTC 2015

Dear All,

What I want to do is 

At a certain NVT step, I want to swap the velocity of two atoms (for 
example atom number 1 and 2) and then pass the new velocity to cp2k to do 
the following NVT steps.

this velocity exchange should be done in the part of '! Write seuquential 
values of quantities of interest' in SUBROUTINE md_write_info_low.

I will call my own exchange subroutine to read the old velocity in the file 
*, and swap the velocities and then write new velocity into a new 
velocity file. 

Could any one tell me how to pass the new velocity back to CP2K to make 
CP2K carry on with new velocity? Thanks


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