the velocity of the particle is different from the results of visualization

Vladimir Rybkin rybk... at gmail.com
Thu Nov 10 10:09:01 CET 2016


Dear author,

Generally, the particle will travel 0.4 angstrom in 1 fs if no forces act 
on it (Newton's first law). In genaral, in atomistic systems the forces are 
not zero.
what was you time step? Could you provide the whole input (at least $subsys 
and $MD)?

Yours,

Vladimir

четверг, 10 ноября 2016 г., 9:38:23 UTC+1 пользователь zhj... at gmail.com 
написал:
>
> Hi, all
> In MD simulation, I give an Au particle the velocity of 0.42 
> angstrom*fs^-1 by using CP2K_INPUT 
> <https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT.html> / FORCE_EVAL 
> <https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT/FORCE_EVAL.html> / 
> SUBSYS 
> <https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS.html>
>  / VELOCITY 
> <https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/VELOCITY.html> . 
> However, when I visualize the results, I found that this Au particle 
> traveled a distance of about 4 angstrom in 1 fs.
> So, can anyone tell me the reason?
>
>
> Here, I post the parts of velocity setting:
>
> ......
> &VELOCITY
> PINT_UNIT angstrom*fs^-1
> 0    0    0   
> 0    0    0   
> 0    0    0   
> 0    0    0   
> 0    0    0   
> 0    0    0   
> ......
> ......
> 0    0    0   
> 0    0    0
> 0    0    -0.41989  ## this is the velocity of Au particle
> &END VELOCITY
>
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