[DFTB-Plus-User] Printing atomic forces at every MD step

Sarah Allec salle008 at ucr.edu
Wed Jan 16 20:18:02 CET 2019


I have put "CalculateForces = Yes" in the Analysis block of my input file
for an MD simulation (using version 18.2), but I do not see the forces
printed out anywhere in the detailed.out file - I'm guessing that they are
only written at the last step? If so, is there a way to print the forces on
each atom at every MD step?

Thank you!
*Sarah Allec*
Graduate Student
Computational Materials Group <http://alexgreaney.com/>
Department of Materials Science & Engineering
University of California Riverside
Email: sarah.allec at email.ucr.edu
Website: https://sarah-allec.com/ <https://sarah-allec.com/>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20190116/41a6b76b/attachment.html>

More information about the DFTB-Plus-User mailing list