Example: Plane and Point Restraints

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Example: Plane and Point Restraints

This example demonstrates the simultaneous use of plane and point restraints:

coordinates @file1
vector do (refx=x) (all)
vector do (refy=y) (all)
vector do (refz=z) (all)
vector do ( harmonic=0.0 )  ( all )
vector do ( harmonic=20.0 ) ( resid 1 and name ca )
vector do ( harmonic=-20.0 ) ( resid 10 and name ca )
restraints harmonic exponent=2 normal=(0 0 1) end  
flags include harm end
dynamics Verlet nstep=1000 timestep=0.001 firsttemp=300 end

The ${C}^{\alpha}$ atom of residue 1 will be harmonically restrained to its initial position in “file1”. However, the ${C}^{\alpha}$ atom of residue 10 will be restrained only in the z direction; its motions are unrestricted parallel to the x-y plane.

Xplor-NIH 2025-03-21