[gmx-developers] Non-cartesian distance

Andreas Elmerdahl Olsen aeo at ruc.dk
Tue Jun 23 14:36:49 CEST 2015

Hi everybody

This is my first post, so if I do not explain myself in an understandable matter, that might be the reason.

I am trying to do implement a different sort of periodic boundaries from those already in gromacs, where the distance across boundaries is not cartesian.

To that end I need to figure out how to change the way distance is calculated and I am having a lot of problems figuring out where that happens in the code.
So far it seems to me that this is done in a number of different kernels, one set for neighbor lists and one set for non-bonded force calculations, but I am not sure if this is true, and if it is, exactly where it takes place. Can anyone help me with this?

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