Currently, the code supports only rectangular/cubic simulation boxes when dealing with PBC corrections needed for Solvent molecules. It would be good to support non-orthogonal boxes as well.
Another way to address this would be to use MDAnalysis 'wrap_around' function to center the reference point regardless of what simulation format is being used. That could even open up new possibilities for BOND mode (aligning the bond vector to a specific cartesian axis).
Function that would have to be modified in lib/utils.py:
Currently, the code supports only rectangular/cubic simulation boxes when dealing with PBC corrections needed for Solvent molecules. It would be good to support non-orthogonal boxes as well.
Another way to address this would be to use MDAnalysis 'wrap_around' function to center the reference point regardless of what simulation format is being used. That could even open up new possibilities for BOND mode (aligning the bond vector to a specific cartesian axis).
Function that would have to be modified in lib/utils.py: