This repository makes use of OpenMM which is cited below:
P. Eastman, J. Swails, J. D. Chodera, R. T. McGibbon, Y. Zhao, K. A. Beauchamp, L.-P. Wang, A. C. Simmonett, M. P. Harrigan, C. D. Stern, R. P. Wiewiora, B. R. Brooks, and V. S. Pande. “OpenMM 7: Rapid development of high performance algorithms for molecular dynamics.” PLOS Comp. Biol. 13(7): e1005659. (2017)
This repository also directly copies the code from Toon Verstraelen's Open MM Tutorial on Lennard Jones
Verstraelen Lennard Jones Tutorial
Cluster datasets test cases were taken from:
The Cambridge Cluster Database, D. J. Wales, J. P. K. Doye, A. Dullweber, M. P. Hodges, F. Y. Naumkin F. Calvo, J. Hernández-Rojas and T. F. Middleton, URL http://www-wales.ch.cam.ac.uk/CCD.html