U.S. flag

An official website of the United States government
  next up previous contents index  Xplor-NIH home Documentation

Next: Requirements Up: Rigid-Body Minimization Previous: Rigid-Body Minimization

Syntax

MINImize RIGId
{ $<$minimize-rigid-statement$>$ } END is invoked from the main level of X-PLOR.
$<$minimize-rigid-statement$>$ :==
DROP=$<$real$>$
designates the expected initial drop in energy (default: 1).
GROUp=$<$selection$>$
selects atoms that will be forming a rigid group. Multiple specification of GROUps will define multiple rigid groups. The group selections have to be disjoint (default: one group consisting of all nonfixed atoms). The default is overwritten as soon as a GROUp statement is issued.
NPRInt=$<$integer$>$
is the frequency of the energy printout (default: 1).
NSTEp=$<$integer$>$
is the maximum number of minimization cycles (default: 50).
TOLErance=$<$real$>$
stops minimization if the norm of the gradient of the energy function $E_{TOTAL}$ is smaller than the specified number (default: 0.01).


Subsections
Xplor-NIH 2025-03-21