DMAX

This keyword is for limiting the distance and angle calculations.  The sentence to use is:


DMAX    dmax_dis     dmax_angle

Be careful not giving a high number for dmax_angle because the number of possible angles between three atoms that are at or below a distance dmax_dis increases strongly with dmax_angle.



Example:


! Bond_STR instructions

DMAX  3.900 2.500

FullProf Suite 2010