It is shown how the refinement of groups of atoms as rigid entities can be implemented in a molecular mechanics program. The method is worked out for the Newton-Raphson scheme and eventually combined with other constraints, including the Eckart conditions. An example is also given.
The use of constraints in molecular mechanics calculations of medium-sized molecules
โ Scribed by Anton Beyer; Peter Wolschann; Armin Becker; Gerhard Buchbauer
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 281 KB
- Volume
- 196
- Category
- Article
- ISSN
- 0022-2860
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