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

zhj... at gmail.com zhj... at gmail.com
Thu Nov 10 09:38:23 CET 2016


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161110/2da0ce08/attachment.html>


More information about the CP2K-user mailing list