A general set of procedures for automated parameterization of molecular mechanics force fields is presented. The current implementation for MacroModel force fields can easily be adapted to other programs running under Unix. Several variants of numerical Newton᎐Raphson and simplex methodologies are u
Modelling of Photochromic Spiropyrans and Spirooxazines by Molecular Mechanics and Comparison with Experimental Data
✍ Scribed by E. Pottier; A. Samat; R. Guglielmetti; D. Siri; G. Pèpe
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 2010
- Weight
- 281 KB
- Volume
- 101
- Category
- Article
- ISSN
- 0037-9646
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