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Next: Requirements Up: Conjugate Gradient Minimization Previous: Conjugate Gradient Minimization

Syntax

MINImize
POWEll { $<$minimize-powell-statement$>$ } END is invoked from the main level of X-PLOR.
$<$minimize-powell-statement$>$ :==
DROP=$<$real$>$
designates the expected initial drop in energy (default: 0.001). Experience has shown that values between 10 and 100 work best.
NPRInt=$<$integer$>$
is the frequency of the energy printout (default: 1).
NSTEp=$<$integer$>$
is the maximum number of minimization cycles (default: 500).
TOLGradient=$<$real$>$
stops minimization if the norm of the gradient of $E_{TOTAL}$ is smaller than the specified number (default: 0.0001).


Xplor-NIH 2024-09-13