[CP2K-user] [CP2K:15427] How to predict atomic forces during an MD simulation?

Mostafa Abedi abedimo... at gmail.com
Thu May 20 02:44:37 UTC 2021

Here is the way to print the atomic forces:

On Wed, May 19, 2021 at 10:20 PM Tue Boesen <aly... at gmail.com> wrote:

> 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
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