high performance computing on graphics processing units: hgpu.org

hgpu.org » Molecular modeling

Accelerating electrostatic surface potential calculation with multi-scale approximation on graphics processing units

Ramu Anandakrishnan, Tom R. W. Scogland, Andrew T. Fenley, John C. Gordon, Wu-chun Feng, Alexey V. Onufriev

View

Download (PDF)

Tags: ATI, ATI CAL, ATI Radeon HD 4870, Brook, Chemistry, Molecular modeling, Solvent effects

November 22, 2010 by hgpu

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

Ivan S. Ufimtsev, Todd J. Martinez

View

Download (PDF)

Tags: Chemistry, Computational chemistry, CUDA, Molecular modeling, nVidia, nVidia GeForce 8800 GTX, nVidia GeForce GTX 280

November 21, 2010 by hgpu

Biomolecular electrostatics simulation with a parallel FMM-based BEM, using up to 512 GPUs

Rio Yokota, Jaydeep P. Bardhan, Matthew G. Knepley, L. A. Barba, Tsuyoshi Hamada

View

Download (PDF)

Source codes

Tags: Chemistry, CUDA, GPU cluster, Molecular modeling, nVidia, nVidia GeForce GTX 295, Package

November 7, 2010 by hgpu

Parallel, stochastic measurement of molecular surface area

D. Juba, A. Varshney

View

Download (PDF)

Tags: Chemistry, Computational chemistry, CUDA, Molecular modeling, Molecular surface, nVidia, nVidia GeForce 8800 GTX

November 3, 2010 by hgpu

Accelerating Resolution-of-the-Identity Second-Order Moller-Plesset Quantum Chemistry Calculations with Graphical Processing Units

Leslie Vogt, Roberto Olivares-Amaya, Sean Kermes, Yihan Shao, Carlos Amador-Bedolla, Alan Aspuru-Guzik

Tags: Chemistry, Computational chemistry, CUBLAS, CUDA, Molecular modeling, nVidia, nVidia Quadro FX 5600

November 2, 2010 by hgpu

Multilevel summation of electrostatic potentials using graphics processing units

David J. Hardy, John E. Stone, Klaus Schulten

View

Download (PDF)

Tags: Chemistry, CUDA, Electrostatics, Molecular dynamics, Molecular modeling, Multilevel summation, nVidia, nVidia GeForce GTX 280, Physics, Tesla C870, Tesla D870

November 2, 2010 by hgpu

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

Ivan S. Ufimtsev, Todd J. Martinez

View

Download (PDF)

Tags: Chemistry, Computational chemistry, CUDA, Molecular modeling, nVidia, nVidia GeForce 8800 GTX

October 30, 2010 by hgpu

Accelerating Density Functional Calculations with Graphics Processing Unit

Koji Yasuda

Tags: Chemistry, Computational chemistry, Molecular modeling

October 30, 2010 by hgpu

Accelerating molecular modeling applications with graphics processors

John E. Stone, James C. Phillips, Peter L. Freddolino, David J. Hardy, Leonardo G. Trabuco, Klaus Schulten

View

Download (PDF)

Tags: Chemistry, Computational chemistry, CUDA, Electrostatic potential, Molecular dynamics, Molecular modeling, Multilevel summation, nVidia, nVidia GeForce 8800 GTX

October 30, 2010 by hgpu

CLUEstering: a high-performance density-based clustering library for scientific computing

* * *

high performance computing on graphics processing units: hgpu.org

Accelerating electrostatic surface potential calculation with multi-scale approximation on graphics processing units

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

Biomolecular electrostatics simulation with a parallel FMM-based BEM, using up to 512 GPUs

Parallel, stochastic measurement of molecular surface area

Accelerating Resolution-of-the-Identity Second-Order Moller-Plesset Quantum Chemistry Calculations with Graphical Processing Units

Multilevel summation of electrostatic potentials using graphics processing units

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

Accelerating Density Functional Calculations with Graphics Processing Unit

Accelerating molecular modeling applications with graphics processors

Recent source codes

CLUEstering: a high-performance density-based clustering library for scientific computing

PyOMP: OpenMP for Python in Numba

HiRep

GPPerf: Energy-Aware GPU Performance Prediction and Optimization Framework

gpuPairHMM: Ultra-fast GPU-based PairHMM for DNA Variant Calling

Gaia AVU-GSR

Kokkidio: Kokkos+Eigen - write fast, readable multi-platform code

LLaMA-Inference-Bench

MATAR

Over-synchronization in GPU Programs

Most viewed papers (last 30 days)