Canonical Ensemble in Molecular Dynamics (NVT Ensemble), Nose-Hoover Chain
It follows Frenkel & Smit 's book "Understanding Molecular Simulation From Algorithms to Applications"
I attached a report for this project, incluidng entire Algorithm, backgrounds, program information, analysis of results.
Read pdf file 'NVT ensemble for LJ-fluid with Nose-Hoover Chain'
I wrote the documents without license. Be free.
[1] G. J. Martyna, M. L. Klein, M. Tuckerman. “NoseHoover chains: The canonical ensemble via continuous dynamics”.The Journal of Chemical Physics. 97, 2635(1992).
[2] D. C. Rapport, “The Art of Molecular Dynamics Simulation” (2nd edition).
[3] D. Frenkel, B. Smit, “Understanding Molecular Simulation From Algorithms to Applications” (2002).
[4] P. Mohazzabi, S. P. Shankar. “Maxwell-Boltzmann Distribution in Solids”.Journal of Applied Mathematics and Physics, 2018, 6, 602-612.
[5] A. Cheng K. M. Merz, “Application of the Nose-Hoover Chain Algorithm to the Study of Protein Dynamics” (1995) The Art of Molecular Dynamics Simulation” (2nd edition)
[6] P.H. H¨unenberger, “Thermostat algorithms for molecular dynamics simulations”, Adv. Polymer. Sci., 173, 105- 149 (2005).
