[CP2K-user] [CP2K:19327] Extracting Atomic Forces from XYZ Trajectories in CP2K

[Victor Volkov]

Hello Riccardo:

I did not have problems to print atomic forces while working with xyz and
velocities.
I used the following instructing in the MOTION section under PRINT

&MOTION
  &PRINT

  &FORCES ON
      &EACH
        MD 1
      &END EACH
      FILENAME =force.xyz
    &END FORCES

  &END PRINT
&END MOTION

Hope this would help.
Victor



On Mon, Oct 9, 2023 at 6:54 PM riccardo piombo <riccardo.piombo at gmail.com>
wrote:

> Dear CP2K Community,
>
> We have encountered a challenge while working with MD trajectories in XYZ
> format. Specifically, we have trajectories containing atomic positions and
> velocities for each frame, but unfortunately, we do not have the
> corresponding atomic forces.
>
> In theory, it is possible to calculate atomic forces based on atomic
> positions and velocities. However, we are unsure about the specific
> algorithm and where it can be found within the CP2K codebase.
>
> We are reaching out to the community to inquire if anyone can provide
> guidance on:
>
>    1. 1. Locating the algorithm or module responsible for calculating
>    atomic forces within CP2K.
>    2. 2. Assessing the feasibility of extracting atomic forces from our
>    XYZ trajectories in a reasonably short amount of time.
>
> Any assistance or insights on this matter would be greatly appreciated. We
> understand that this may be a non-trivial task, but we are hopeful that the
> CP2K community's expertise can help us navigate this challenge.
>
> Thank you in advance for your support and expertise.
>
> Best regards Riccardo Piombo
>
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