Matching Items (1)
Filtering by

Clear all filters

Comparative Analysis of Molecular Simulations

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 programmed in C and the impact of specific parameters, such…

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.
ContributorsHemesath, Holly (Author) / Heyden, Matthias (Thesis director) / Sulc, Petr (Committee member) / Matyushov, Dmitry (Committee member) / Barrett, The Honors College (Contributor) / School of Mathematical and Statistical Sciences (Contributor) / School of Molecular Sciences (Contributor)
Created2022-12