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Need guidance: accessing MD forces in PLUMED 2.10 — Atoms::getLocalMDForces existed in 2.9 but missing in 2.10 #1357

@m-nader

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@m-nader

Hello PLUMED developers,

I’m implementing a new action in PLUMED v2.10 that needs the instantaneous MD forces on a specified group of atoms, but I have not been able to obtain them. I tried using getForce from ActionAtomistic, but that did not return the MD-engine forces I need.

I noticed that in PLUMED v2.9 there was an Atoms class with a method getLocalMDForces. In v2.10 that class/method no longer appears in the sources.

Could you please clarify:

  1. Was Atoms / getLocalMDForces intentionally removed or refactored in v2.10?
  2. If it was replaced, what is the recommended API in v2.10 to obtain instantaneous MD forces from inside an action?
  3. If not yet, what is the recommended place/pattern to implement this, so actions can access MD forces?

Thanks in advance —
Manuela

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