[CP2K-user] [CP2K:19326] Extracting Atomic Forces from XYZ Trajectories in CP2K

[riccardo piombo]

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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