Hi guys,

For the function of domain->minimum_image, I believe the “if” statement like:

if ( fabs(delta[0]) > xprd_half)

should be replaced by

while (fabs(delta[0]) > xprd_half)

to make sure it will always do what it claims to do.

How do you think?


no - that routine is not meant to put an atom
back in the periodic box from infinitely far away.

If you need to do that, then something has gone
badly wrong with your model.


2011/6/21 L.T. Kong <[email protected]...>: