Example

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Example

The following example shows how to SHAKE all bond lengths between hydrogens and heavy atoms, and the geometry of all TIP3 water molecules.

shake
   reference=parameters  molecule ( resname TIP3 ) 
   reference=coordinates  bonds ( hydrogen and not resname TIP3 )   ( all )
   tolerance=1.0e-06
   mxiterations=500
end

Xplor-NIH 2024-09-13