Preliminary Comments - Cutoffs


The short range interactions which are calculated in DMAREL are controlled by two cutoffs, CUTPOT and RDMA.

The cutoffs are used with the range parameters on the input potentials. (See section on Potential Input ). The potentials may be input over a number of ranges, although usually only one range is used. The parameter defining the ranges is intended primarily as a separation of two ranges and not as a cutoff of the potential. Therefore the maximum range of the potential is always overridden by the value of CUTPOT. Thus if the maximum range is greater than CUTPOT, then interactions will only be calculated out to CUTPOT. If the maximum range is input as a value less than CUTPOT, its value is redefined and set to a value larger than CUTPOT.