Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 7 of 7 for “"particle mesh Ewald"”.
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Large Scale Simulations of Brownian Suspensions
… O(N ln N) scaling is obtained by employing a Particle-Mesh-Ewald (PME) approach whereby near-field interactions are evaluated directly and far-field interactions are evaluated using a grid based velocity computed with FFT's. This approach is readily extended to include the effects of Brownian …
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Fast Polarizable Force Field Computation in Biomolecular Simulations
… achieved by an efficient implementation of the particle-mesh Ewald method, an accurate and robust predictor based on least squares fitting, and two non-stationary iterative methods whose fast convergence is empowered by a simple preconditioner. Furthermore, with these methods, we show that the …
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Advanced System-Scale and Chip-Scale Interconnection Networks for Ultrascale Systems
… include: finite-difference, lattice-Boltzmann, particle-in-cell, sparse linear algebra, particle mesh ewald, and FFT-based solvers. This thesis presents an introduction to the fit-tree approach for designing network infrastructure that is tailored to application requirements. A fit-tree …
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Speeding up electrostatic computations for molecular dynamics
… to the industry standard explicit solvent particle mesh Ewald (PME), and is in general more accurate than the spherical cutoff method. And, unlike the PME, the DIA can be easily extended to implicit solvent GB models. 50 ns implicit solvent simulations for a representative set of four …
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A study of electrochemical transport and diffuse charge dynamics in nanoscale devices using a Langevin equation
This thesis aims to develop new numerical and computational tools to study electrochemical transport and diffuse charge dynamics at small scales. Previous efforts at modeling electrokinetic phenomena at scales where non-continuum effects become significant have included continuum models based on …
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Forces on a wall-bound leukocyte due to flowing red blood cells
As part of the inflammation response, white blood cells (leukocytes) bind nearly statically to blood vessel walls before they transmigrate through the endothelium and exit the vessel. The inter-cellular interactions between the wall-adhered leukocyte and flowing red blood cells (erythrocytes) play …
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COMPUTATIONAL MULTISCALE INVESTIGATIONS OF BIOLOGICAL MOLECULES
… the use of periodic boundary conditions and the particle mesh Ewald method are discussed, highlighting their importance in simulating (or at least mimicking) large systems and accounting for long-range electrostatic interactions. By delving into these foundational concepts and techniques, this …