Example: Point Restraints

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Example: Point Restraints

The following example shows how to restrain a subset (in this case the ${C}^{\alpha}$ atoms) of the coordinates in “file1" to the coordinates in “file2":

coordinates @file1
coordinates disposition=reference @file2
vector do ( harmonic=20.0 ) ( name ca )
vector do ( harmonic=0.0 )  ( not name ca )
restraints harmonic exponent=2 end  
flags include harm end

This sequence of statements can be inserted anywhere after the molecular structure is defined. Note that the FLAGs statement is actually not needed, because the restraints statement has the HARM flag already turned on.

Xplor-NIH 2024-09-13