## Abstract For Abstract see ChemInform Abstract in Full Text.
General formalism for the efficient calculation of derivatives of EM frequency-domain responses and derivatives of the misfit
β Scribed by Oleg Pankratov; Alexei Kuvshinov
- Book ID
- 108747621
- Publisher
- John Wiley and Sons
- Year
- 2010
- Tongue
- English
- Weight
- 199 KB
- Volume
- 181
- Category
- Article
- ISSN
- 0956-540X
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An efficient algorithm for parallelization of a molecular mechanics program operating in the space of internal coordinates such as dihedral angles, bond angles, and bond lengths is described. The iterative procedure to calculate analytical energy derivatives with respect to the internal coordinates