[CP2K-user] Keeping track of the dipole moment along MD trajectory.

Ignacio Suárez Martín ig.suar... at gmail.com
Wed Oct 7 13:50:19 UTC 2020


I would like to keep track of the dipole moment of the system under study 
along the trajectory.

Because I am using DFT, I can do that in the &DFT section as:

     FILENAME dip
      MD 1
     &END EACH

The problem is that it generates a file for every single step of the 
trajectory, which could lead to thousands of files that contain the 
information of just a single step.

Is it possible to get one single file where the dipole moment of every step 
of the trajectory is stored? Like the typical .xyz or .ener files.

Thanks so much for your time and help,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201007/268beccd/attachment.htm>

More information about the CP2K-user mailing list