[CP2K-user] [CP2K:19884] Minimum Image Convention for COLVAR?

[Daniel Depew]

Hello CP2K Community,

I'm doing some exploratory investigation of collective variables from an 
unbiased MD trajectory. Specifically when testing the conditioned distance 
variable, I was seeing larger distances than I expected.

I've scripted up my own implementations of the collective variables since I 
have an existing postprocessing codebase, and I noticed that the 
conditioned distance variable doesn't seem to apply minimum image 
convention to the atom positions. However, I match the CP2K output if I 
wrap the atoms back into the simulation box.

On the one hand, it makes sense to use atom positions inside the periodic 
domain in general, but for distance-based collective variables, I expected 
the minimum image to be used since that governs the strongest interaction.

For what it's worth, I noticed that some other distance functions have a 
PBC option, so I imagine the default is simply true for 
CONDITIONED_DISTANCE. Is there any way to observe the minimum image 
convention, or will I have to resort to PLUMED if I need this capability?

Thanks,
Daniel

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