Compute Wall-Atom PE

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1

Is there any compute to calculate the interaction PE between a wall (e.g. wall/harmonic) and an atom interacting with the wall? In fix_wall_harmonic.cpp, the energy is stored in the variable ewall[0], but I have not found a compute that can access it.

S

2

Is there any compute to calculate the interaction PE between a wall (e.g. wall/harmonic) and an atom interacting with the wall? In fix_wall_harmonic.cpp, the energy is stored in the variable ewall[0], but I have not found a compute that can access it.

no compute needed, you can access it from the fix directly as a scalar. see the manual for details.

axel.

3

OK, found it:

variable peBtwnWallAtom equal f_NameOfFix