[CP2K-user] [CP2K:19342] Extracting Atomic Forces from XYZ Trajectories in CP2K

[riccardo piombo]

So should we lose all hope in computing the atomic forces in the way I had 
imagined?

Best regards,
Riccardo Piombo

Il giorno martedì 10 ottobre 2023 alle 12:02:47 UTC+2 Jürg Hutter ha 
scritto:

> No, there are random contributions to the propagation that you will not be
> able to retrace.
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> riccardo piombo <riccard... at gmail.com>
> Sent: Tuesday, October 10, 2023 10:37 AM
> To: cp2k
> Subject: Re: [CP2K:19335] Extracting Atomic Forces from XYZ Trajectories 
> in CP2K
>
> Hi Prof. Hutter,
> my simulations are also based on the Langevin ensamble.
> do we have to give up on calculating atomic forces from the xyz trajectory?
>
> Kind regards,
> Riccardo Piombo
>
> Il giorno martedì 10 ottobre 2023 alle 10:17:17 UTC+2 Simone Ritarossi ha 
> scritto:
> 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 <hut... 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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> riccardo piombo <riccard... 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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