Repeating the unit cellsΒΆ

A simple way to increase the size of the simulation box is by multiplying it a number of times in the a, b, and c directions. In the ReaxFF program this can be achieved by specifying the reptx, repty, and reptz keys (for the a, b, and c direction, repsectively) in the control file. The specified value must be strictly positive and the default is 1 (one) for each of them.