high performance computing on graphics processing units: hgpu.org

hgpu.org » Molecular dynamics

Energy efficient biomolecular simulations with FPGA-based reconfigurable computing

Ananth Nallamuthu, Melissa C. Smith, Scott Hampton, Pratul K. Agarwal, Sadaf R. Alam

Tags: Bioinformatics, Biology, FPGA, Molecular dynamics

January 19, 2011 by hgpu

Towards microsecond biological molecular dynamics simulations on hybrid processors

Scott Hampton, Pratul K. Agarwal, Sadaf R. Alam, Paul S. Crozier

Tags: Bioinformatics, Biology, CUDA, Molecular dynamics, nVidia, Tesla C1060, Tesla C2050

January 19, 2011 by hgpu

Optimal Utilization of Heterogeneous Resources for Biomolecular Simulations

Scott S. Hampton, Sadaf R. Alam, Paul S. Crozier, Pratul K. Agarwal

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Tags: Bioinformatics, Biology, CUDA, Molecular dynamics, nVidia, Tesla C1060, Tesla C2050

January 19, 2011 by hgpu

Using generalized ensemble simulations and Markov state models to identify conformational states

Gregory R. Bowman, Xuhui Huang, Vijay S. Pande

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Source codes

Tags: CUDA, Molecular dynamics, Molecular modeling, nVidia, Package, Physics, Thermodynamics

January 16, 2011 by hgpu

Fast binding site mapping using GPUs and CUDA

Bharat Sukhwani, Martin C. Herbordt

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Tags: Bioinformatics, Biology, CUDA, Molecular dynamics, nVidia, Tesla C1060

January 11, 2011 by hgpu

Molecular Dynamics Simulations on Commodity GPUs with CUDA

Weiguo Liu, Bertil Schmidt, Gerrit Voss, Wolfgang Muller-Wittig

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Tags: Chemistry, CUDA, Molecular dynamics, nVidia, nVidia GeForce 8800 GTX

January 10, 2011 by hgpu

Towards Large-Scale Molecular Dynamics Simulations on Graphics Processors

Joseph E. Davis, Adnan Ozsoy, Sandeep Patel, Michela Taufer

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Tags: Biology, Chemistry, CUDA, Molecular dynamics, nVidia, nVidia GeForce 9800 GX2, nVidia GeForce GTX 280, nVidia Quadro FX 5600

January 3, 2011 by hgpu

Analysis of a Computational Biology Simulation Technique on Emerging Processing Architectures

Jeremy S. Meredith, Sadaf R. Alam, Jeffrey S. Vetter

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Tags: Biology, Cell processor, Cg, Computational biology, Molecular dynamics, nVidia, nVidia GeForce 7900 GTX

January 2, 2011 by hgpu

A GPU solvent-solvent interaction calculation accelerator for biomolecular simulations using the GROMOS software

Nathan Schmid, Mathias Botschi, Wilfred F. Van Gunsteren

Tags: Chemistry, Computational chemistry, CUDA, Molecular dynamics, nVidia, nVidia Quadro FX 5800, Solvent effects

December 17, 2010 by hgpu

Molecular Dynamics on a Grand Scale

Matthew James Mawson Breeze

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Tags: ATI, ATI Radeon X1600, Chemistry, GLSL, Molecular dynamics, nVidia, nVidia GeForce 6200, nVidia GeForce 8800 GTS, OpenGL, Thesis

December 17, 2010 by hgpu

Accelerating molecular dynamics simulations using Graphics Processing Units with CUDA

W. Liu, B. Schmidt, G. Voss, W. Mullerwittig

Tags: Chemistry, CUDA, Molecular dynamics, nVidia

December 11, 2010 by hgpu

Simulation of Coarse-Grained Protein-Protein Interactions with Graphics Processing Units

Ian Tunbridge, Robert B. Best, James Gain, Michelle M. Kuttel

Tags: Chemistry, Molecular dynamics

December 7, 2010 by hgpu

Over-synchronization in GPU Programs

profile_util: simple C++ library to report memory, timing, thread affinity

Profile Util library: A quick and easy way to get MPI, OpenMP and GPU runtime information

MaC: Mamba CPU performance predictor

MambaCPU: Enhanced Correlation Mining with State Space Models for CPU Performance Prediction

Mixed-precision finite element kernels

Mixed-precision finite element kernels and assembly: Rounding error analysis and hardware acceleration

SHMT: The Simultaneous and Heterogenous Multithreading project

General-Purpose Computing on Tensor Processors

Superpipeline: A Universal Approach for Reducing GPU Memory Usage in Large Models

EnergyUCB-Bandit

Online Energy Optimization in GPUs: A Multi-Armed Bandit Approach

See all packages

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high performance computing on graphics processing units: hgpu.org

Energy efficient biomolecular simulations with FPGA-based reconfigurable computing

Towards microsecond biological molecular dynamics simulations on hybrid processors

Optimal Utilization of Heterogeneous Resources for Biomolecular Simulations

Using generalized ensemble simulations and Markov state models to identify conformational states

Fast binding site mapping using GPUs and CUDA

Molecular Dynamics Simulations on Commodity GPUs with CUDA

Towards Large-Scale Molecular Dynamics Simulations on Graphics Processors

Analysis of a Computational Biology Simulation Technique on Emerging Processing Architectures

A GPU solvent-solvent interaction calculation accelerator for biomolecular simulations using the GROMOS software

Molecular Dynamics on a Grand Scale

Accelerating molecular dynamics simulations using Graphics Processing Units with CUDA

Simulation of Coarse-Grained Protein-Protein Interactions with Graphics Processing Units

Recent source codes

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

LLaMA-Inference-Bench

MATAR

Over-synchronization in GPU Programs

profile_util: simple C++ library to report memory, timing, thread affinity

MaC: Mamba CPU performance predictor

Mixed-precision finite element kernels

SHMT: The Simultaneous and Heterogenous Multithreading project

Superpipeline: A Universal Approach for Reducing GPU Memory Usage in Large Models

EnergyUCB-Bandit

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