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Control of minimization

With the keyword MINIKRIT followed by two parameters one can set a stop criterion for a minimization run. The first parameter specifies the maximum force and the second parameter the average force acting on the atoms in the system. For example, if one has to find a minimum structure in which the maximum force is lower than 0.5 kcal/molÅ one specifies
MINIKRIT 0.5 -1.0
The second parameter -1.0 signals that the average force criterion is not used here. Correspondingly, if one specifies
MINIKRIT -1.0 0.5
the average force is used as the stop criterion. If both parametere are not equal
-1.0 both criterions must be fulfilled.

Helmut Heller