Energy-directed tree search: an efficient systematic algorithm for finding the lowest energy conformation of molecules
We present a new systematic algorithm, energy-directed tree search (EDTS), for exploring the conformational space of molecules. The algorithm has been designed to reliably locate the global minimum (or, in the worst case, a structure within 4 kJ mol-1 of
|Collections||ANU Research Publications|
|Source:||Physical Chemistry Chemical Physics|
|01_Izgorodina_Energy-directed_tree_search:_2007.pdf||731.32 kB||Adobe PDF|
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