✦ LIBER ✦
On the use of constraints in molecular mechanics. II. The Lagrange multiplier method and non-full-matrix Newton-Raphson minimization
✍ Scribed by Jan L.M. Dillen
- Publisher
- John Wiley and Sons
- Year
- 1987
- Tongue
- English
- Weight
- 453 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
It is shown how the Lagrange Multiplier method for constrained minimization can be implemented in a molecular mechanics program using the common approximations to the full-matrix Newton-Raphson minimization. The method reduces the number of cycles to achieve convergence, and also stabilizes the refinement process. Increases in computer memory requirements are small. As an application, the conformational surface of cycloheptane is calculated.