The application of parallel processing techniques to molecular mechanics calculations is evaluated. Using the standard molecular mechanics package, MM2, four different parallel versions of the program are implemented in a four-processor computing environment. A set of 529 test structures is used to
Application of Newton-Raphson optimization techniques in molecular mechanics calculations
β Scribed by Richard L. Hilderbrandt
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 910 KB
- Volume
- 1
- Category
- Article
- ISSN
- 0097-8485
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π SIMILAR VOLUMES
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 refi
## Abstract The energies of various conformations have been calculated by molecular mechanics for cis and trans isomers of 2,4,7,9βtetraoxabicyclo[4.4.0] decane and 3,5,8,10βtetraoxabicyclo[5.3.0]decane and their methyl derivatives. These molecules are models for reaction products from formaldehyde