Local and global energy minima free
Feb 02, 2015 7. local and global minima 1. 1 Energy Minimization Local Minima& Global Minima Abhijeet Kadam TSEC BioTechnology 2. 2 Energy Minimization Once a model is constructed we explore conformations Two types of conformations Lowest energy structure is the str of intrest Other different conformations to represent the structure
However, if the computer would just push past those energy maxima then it would arrive at the anti conformation, which is the global energy minimum , with the lowest energy of all. Beware of local minima when looking for the most stable conformer on a computer.
Global Minimum Potential Energy Conformations of Small Molecules COSTAS D. MARANAS AND CHRISTODOULOS A. FLOUDAS Department of Chemical Engineering, Princeton University, Princeton, N. J. Abstract. A global optimization algorithm is proposed for finding the global mlnimtan poten tial energy conformatiolts of small molecules.
. 50 1990 Elsevier Science Publishers B. V. 144 GENERAL REASONING Let us consider a set of n local energy minima at a given potentialenergy hypersurface. Each of the minima is characterized by its potential energy E, or the potential energy 4E, related to the global minimum, i 1 (AEi 0, AEi 0).
In this diagram showing the conformers of butane we can see that all three stable conformers; the two gauche conformers and the anti conformer are at local energy minima but the anti conformer is the global minimum.
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