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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
Rigid-Body Minimization
- Syntax
  - Requirements
- Example

Xplor-NIH 2024-09-13