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 is smaller than the specified number (default: 0.01).

• Requirements