Pseudo-Newton-Raphson optimization

Consider an inclusion complex with known ATas, which is the reflection of the energy difference (AAG ) between complexed and isolated species. How can this AAG° be computed Most of the MM force fields compute accurate A//f based on bond and group increments previously parametrized (see Heats of Formation). More recently, the inclusion of optimization methods based on the full matrix Newton-Raphson method allows the computation of AG° and A5°. Inclusion complexes can be considered as translational isomers (or pseudo-conformers) of the supra-assembly formed by host and guest owing to the absence of new bonds between them. The A//° or AG° of binding can thus be considered as the difference between that for the complex and that for the sum of isolated host and guest. Again, care has to be taken with these results since solvent effects are usually not considered. 

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