[CP2K:8203] Velocities

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Oct 3 11:59:55 UTC 2016


I would try to use an analysis starting from the Verlet algorithm.

v(t) = 1/(2*dt) * ( r(t+dt) - r(t-dt) )


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: John Kattirtzi 
Sent by: cp... at googlegroups.com
Date: 10/02/2016 10:37PM
Subject: [CP2K:8203] Velocities

I'm interested in doing some analysis on atomic velocities but I only printed the positions at every time step. I was thinking I could get v(average)= [pos(t=1)- pos(t=0) / dt]. My positions are in angstrom and my timestep is 0.5 fs. If I do a short test and compare one timestep to the printed velocities they are different (of course I convert units of printed velocities from a.u before comparing). Does this mean that the average velocities are meaningless or have I forgotten an additional contribution?
Many thanks in advance. 


You received this message because you are subscribed to the Google Groups "cp2k" group.

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.

To post to this group, send email to cp... at googlegroups.com.

Visit this group at https://groups.google.com/group/cp2k.

For more options, visit https://groups.google.com/d/optout.

More information about the CP2K-user mailing list