[CP2K-user] [CP2K:19333] Extracting Atomic Forces from XYZ Trajectories in CP2K

[Simone Ritarossi]

Hi users,
I have the same problem and I used Langevin (second-generation
Car-Parrinello). In this case?

Simone Ritarossi

Il Mar 10 Ott 2023, 08:58 Jürg Hutter <hutter at chem.uzh.ch> ha scritto:

> Hi
>
> all integrators in CP2K are based on the Velocity Verlet algorithm.
> The different routines can be found in the src/motion directory.
>
> If your trajectory was generated for a NVE ensemble without any
> constraints, you can easily extract the forces from inverting the
> Velocity Verlet algorithm.
> If you were using any type of thermostat or any geometrical constraints
> it will be very difficult or impossible. At least I don't see a
> straightforward
> way.
> Depending on you final goal, recalculating the forces at a subset of your
> trajectory will be your only option.
>
> regards
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of riccardo
> piombo <riccardo.piombo at gmail.com>
> Sent: Monday, October 9, 2023 5:54 PM
> To: cp2k
> Subject: [CP2K:19326] Extracting Atomic Forces from XYZ Trajectories in
> CP2K
>
> 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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