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