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Molecular Dynamics Simulation of Tethered Chains



Raymond D. Mountain, Joseph B. Hubbard


A description is provided for a molecular dynamics code that simulates the dynamics of long chain molecules tethered to a smooth surface. The operation of the code is discussed from the point of view of the user. The structure of the input files is described and a discussion on how to change the state of the system (temperature and density/molecule) is provided. The steps needed to change the model are listed. Properties derived from some simulations are provided. A listing of the source code is included in an appendix.
NIST Interagency/Internal Report (NISTIR) - 6150
Report Number


density profile, energy profile, long chain molecules, molecular dynamics, source listing, united atom model


Mountain, R. and Hubbard, J. (1998), Molecular Dynamics Simulation of Tethered Chains, NIST Interagency/Internal Report (NISTIR), National Institute of Standards and Technology, Gaithersburg, MD (Accessed April 13, 2024)
Created April 1, 1998, Updated October 16, 2008