barriers reads an energy sorted list of conformations of a landscape, and computes local minima and energy barriers of the landscape. For each local minimum found it prints the conformation of the minimum, its energy, the number of the “parent”-minimum it merges with, and the height of the energy barrier. Additional information on each minimum, such as saddle point conformation, basin sizes, etc. can be gathered as well.
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Barrier Trees of Degenerate Landscapes
Christoph Flamm, Ivo L Hofacker, Peter F Stadler, Michael T Wolfinger
In Zeitschrift für Physikalische Chemie, 2002, 216, 2, 155