Cycloheptane.world File Reference IntroductionIntroductionCycloheptane is a cycloalkane with the molecular formula C7H14. Cycloheptane is used as a nonpolar solvent for the chemical industry and as an intermediate in the manufacture of chemicals and pharmaceutical drugs. The purpose of this benchmark is to show how, using CUIK, one can compute the set of cycloheptane conformations that are compatible with its rigid-geometry model. This model assumes that all bond lengths The same benchmark is used in [Crippen 1992] to illustrate the performance of the linear-embedding technique on this problem and our results are in agreement with Crippen's. It is worth mentioning that, while our technique is complete (it guarantees all solutions are found) Crippen's method relies on an initial grid sampling, and hence may fail to find all solutions if the grid is not fine enough. ProcessThis example is treated following this steps (from the main CuikSuite folder):
StatisticsCharacteristics of the problems:
Here you have the statistics about the execution (on an Intel Core i7 at 2.9 Ghz).
ResultsThe following figure shows the output boxes returned by the algorithm on the cycloheptane loop. The problem with SIGMA set to 0.75, 0,25, and 0.05. The initial stages (i.e., the ones with larger SIGMA are shown in transparency). References
Definition in file Cycloheptane.world. |
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