Description
The purpose of this project was to compare the different physical models behind four algorithms in computational chemistry: Molecular dynamics with a thermostat (specifically simple velocity rescaling, Berendsen, and Nosé-Hoover), Langevin dynamics, Brownian dynamics, and Monte Carlo. These algorithms were

The purpose of this project was to compare the different physical models behind four algorithms in computational chemistry: Molecular dynamics with a thermostat (specifically simple velocity rescaling, Berendsen, and Nosé-Hoover), Langevin dynamics, Brownian dynamics, and Monte Carlo. These algorithms were programmed in C and the impact of specific parameters, such as the coupling parameter and time step, were studied. Their results were compared based on their radial distribution functions and, when the thermostats were in use, fluctuations in temperature.
Reuse Permissions
  • 937.34 KB application/pdf

    Download restricted. Please sign in.
    Restrictions Statement

    Barrett Honors College theses and creative projects are restricted to ASU community members.

    Download count: 2

    Details

    Title
    • Comparative Analysis of Molecular Simulations
    Contributors
    Date Created
    2022-12
    Resource Type
  • Text
  • Machine-readable links