Polak-Ribiere minimizer

The analysis, which was done after calculation, showed the absence of false fi equencies for all investigated molecules. It confirms that points corresponding to minimal potential energy have been found. The analogous calculations with the use of HyperChem 6.0 and semi empirical approximation PM3 have been carried out for the comparison, with the above-mentioned results. Optimizing of the molecular structure was carried with use of the Polak-Ribiere algorithm until the minimal potential energy was reached. The accuracy of calculation was not less then 10 kcal/A-mol. 

In the Refinement step, the accepted test configurations generated from the previous Site-Search step wiU be minimized using the Polak-Ribiere non-Unear conjugate gradient algorithm (Press etal., 1988) with equation 1 (Hellinga Richards, 1991). 

Inc., 2000, USA. The geometry optimizations used a Polak-Ribiere conjugated gradient algorithm for energy minimization in vacuum or water, with a final gradient of 0.1 kcal/A mol. The periodic box of water molecules comprises 216 water molecules in all calculations... 

---