The recently proposed ab initio method for calculations on molecular systems with the approximation of the inactive part of a molecule by a frozen molecular fragment is applied to the case of ethanol-water interactions. The results from the Hartree-Fock and second-order Msller-Plesset methods are pr
An efficient newton-like method for molecular mechanics energy minimization of large molecules
β Scribed by Jay W. Ponder; Frederic M. Richards
- Publisher
- John Wiley and Sons
- Year
- 1987
- Tongue
- English
- Weight
- 856 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
A numerical algorithm for solving the Ornstein-Zernike \((O Z)\) integral equation of statistical mechanics is described for the class of fluids composed of molecules with axially symmetric interactions. Since the O7 equation is a monlinear second-kind Frodholm oquation whoso ker feature for the cla
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