Problem with bonds that cross periodic boundaries

The pairwise atoms are turned off (via the command ‘special_bonds lj 0.0 0.0 0.0 coul 0.0 0.0 0.0’).

This doesn’t turn off pairwise interactions. This turns of pairwise 1-2, 1-3,1 -4 interactions of the bonded system
If you want to turn off pairwise interactions set the LJ coefficients to zero.


Thanks for clarifying, Arun. That would explain why there was no change when I increased the ghost atom cutoff distance. But, I’m still puzzled why bonds that cross periodic boundaries are problematic. -Vanessa