Molecular mechanics calculations of epoxides. Extension of the MM2 force field
β Scribed by Podlogar, Brent L.; Raber, Douglas J.
- Book ID
- 125901993
- Publisher
- American Chemical Society
- Year
- 1989
- Tongue
- English
- Weight
- 495 KB
- Volume
- 54
- Category
- Article
- ISSN
- 0022-3263
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π SIMILAR VOLUMES
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
A molecular mechanics force field was developed for systems bearing the N -C -0 unit on the basis of 6-31G\* and 4-21G %b initio" calculations with full optimization of the geometry and experimental heats of formation. The parameters used, which implicitly included the anomeric effect, provided good