Description of the error
When I use fold coordinates into box I expect the atomic coordinates to be located inside the unit cell so that in fractional coordinates it will have a position between 0 to 1 for all three axes. However with the fold coordinates into box option MDANSE moves the atomic coordinates so that it will have a position in fractional coordinates of -0.5 to 0.5 for all three corordinates.
without folding
with folding
Suggested fix
With the fold coordinates into box option selected all atoms should have a position between 0 to 1 in fractional coordinates for all three axes.
Description of the error When I use fold coordinates into box I expect the atomic coordinates to be located inside the unit cell so that in fractional coordinates it will have a position between 0 to 1 for all three axes. However with the fold coordinates into box option MDANSE moves the atomic coordinates so that it will have a position in fractional coordinates of -0.5 to 0.5 for all three corordinates.
without folding
with folding
Suggested fix With the fold coordinates into box option selected all atoms should have a position between 0 to 1 in fractional coordinates for all three axes.