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NIH: National Institute of Diabetes and Digestive and Kidney Diseases NIH: National Institute of Diabetes and Digestive and Kidney Diseases

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Next: Conjugate Gradient Minimization Up: XPLOR Interface Manual Previous: Syntax


Energy Minimization

X-PLOR provides two options to minimize the total energy $E_{TOTAL}$ (Chapter 4). The conjugate gradient minimizer uses the Cartesian coordinates as variables. The rigid-body minimizer uses the rotational and translational degrees of freedom for specified rigid groups of the molecule.



Subsections
  • Conjugate Gradient Minimization
    • Syntax
    • Requirements
    • Example

  • Rigid-Body Minimization
    • Syntax
      • Requirements
    • Example


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