How to predict atomic forces during an MD simulation?

[Tue Boesen]

I have the following simple water MD simulation which outputs positions and velocities at every time step. However I would also like to print the atomic forces at each step, which surely must be computed internally.

Does anyone know how to do this? Or am I forced to compute the atomic forces in a separate step for each timestep after the simulation?

Kind Regards

Tue Boesen

University of British Columbia

[Mostafa Abedi]

Here is the way to print the atomic forces:

https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PRINT/FORCES.html

--
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...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/d24b1d58-7913-45dc-b5ec-44aaec539d99n%40googlegroups.com.

[Tue Boesen]

Thank you, that worked!

Cheers

Tue