Example: Turn On Energy Terms for X-ray Refinement

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Example: Turn On Energy Terms for X-ray Refinement

The following example shows how to include the effective energy representing the crystallographic residual and the symmetry-related nonbonded interactions in the energy calculation:

FLAGs
   INCLude XREF  PVDW  PELE
END

The next example turns off all energy terms except for the covalent bond energy term:

FLAGs
   EXCLude * INCLude BOND
END

Xplor-NIH 2024-09-13