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Full-Text Articles in Engineering
Force Field Optimization, Advanced Sampling, And Free Energy Methods With Gpu-Optimized Monte Carlo (Gomc) Software, Mohammad Soroush Barhaghi
Force Field Optimization, Advanced Sampling, And Free Energy Methods With Gpu-Optimized Monte Carlo (Gomc) Software, Mohammad Soroush Barhaghi
Wayne State University Dissertations
In this work, to address the sampling problem for systems at high densities and low temperatures, a generalized identity exchange algorithm is developed for grand canonical Monte Carlo simulations. The algorithm, referred to as Molecular Exchange Monte Carlo (MEMC), is implemented in the GPU-Optimized Monte Carlo (GOMC) software and may be applied to multicomponent systems of arbitrary molecular topology, and provides significant enhancements in the sampling of phase space over a wide range of compositions and temperatures. Three different approaches are presented for the insertion/deletion of the large molecules, and the pros and cons of each method are discussed. Next, …
Molecular Exchange Monte Carlo. A Generalized Method For Identity Exchanges In Grand Canonical Monte Carlo Simulations, Mohammad Soroush Barhaghi
Molecular Exchange Monte Carlo. A Generalized Method For Identity Exchanges In Grand Canonical Monte Carlo Simulations, Mohammad Soroush Barhaghi
Wayne State University Theses
A generalized identity exchange algorithm is presented for Monte Carlo simulations in the grand canonical ensemble. The algorithm, referred to as Molecular Exchange Monte Carlo (MEMC), may be applied to multicomponent systems of arbitrary molecular topology, and provides significant enhancements in the sampling of phase space over a wide range of compositions and temperatures. Three different approaches are presented for the insertion of large molecules, and the pros and cons of each method are discussed. The performance of the algorithms is highlighted through grand canonical Monte Carlo histogram-reweighting simulations performed on several systems, including 2,2,4-trimethylpentane+neopentane, butane+perfluorobutane, methane+n-alkanes, and water+impurity. Relative …
Force Field Development With Gomc A Fast New Monte Carlo Molecular Simulation Code, Jason Richard Mick
Force Field Development With Gomc A Fast New Monte Carlo Molecular Simulation Code, Jason Richard Mick
Wayne State University Dissertations
In this work GOMC (GPU Optimized Monte Carlo) a new fast, flexible, and free molecular Monte Carlo code for the simulation atomistic chemical systems is presented. The results of a large Lennard-Jonesium simulation in the Gibbs ensemble is presented. Force fields developed using the code are also presented. To fit the models a quantitative fitting process is outlined using a scoring function and heat maps. The presented n-6 force fields include force fields for noble gases and branched alkanes. These force fields are shown to be the most accurate LJ or n-6 force fields to date for these compounds, capable …