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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

Fast multipole methods on a cluster of GPUs for the meshless simulation of turbulence

R. Yokota, T. Narumi, R. Sakamaki, S. Kameoka, S. Obi, K. Yasuoka

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Tags: CUDA, Fast multipole method, Fluid dynamics, GPU cluster, Molecular dynamics, nVidia, nVidia GeForce 8800 GT, Physics

November 28, 2010 by hgpu

Molecular dynamics simulation of complex multiphase flow on a computer cluster with GPUs

Feiguo Chen, Wei Ge, Jinghai Li

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Tags: Chemistry, CUDA, GPU cluster, Molecular dynamics, MPI, nVidia, Tesla C870

November 27, 2010 by hgpu

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

Ivan S. Ufimtsev, Todd J. Martinez

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Tags: Chemistry, Computational chemistry, CUDA, Molecular dynamics, Molecular modeling, nVidia, nVidia GeForce GTX 295

November 25, 2010 by hgpu

GPU-accelerated molecular modeling coming of age

John E. Stone, David J. Hardy, Ivan S. Ufimtsev, Klaus Schulten

Tags: Chemistry, Molecular dynamics, Molecular modeling

November 22, 2010 by hgpu

Enhanced molecular dynamics performance with a programmable graphics processor

D. C. Rapaport

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Tags: Chemistry, Computational chemistry, Computational Physics, CUDA, Molecular dynamics, nVidia, nVidia Quadro FX 770 M, Physics

November 13, 2010 by hgpu

Langevin dynamics simulations of biomolecules on graphics processors

A. Zhmurov, R. I. Dima, Y. Kholodov, V. Barsegov

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Tags: Biological Physics, Biomolecules, Condensed matter, CUDA, Molecular dynamics, nVidia, nVidia GeForce GTX 295, Physics, Soft Condensed Matter

November 12, 2010 by hgpu

Sop-GPU: Accelerating biomolecular simulations in the centisecond timescale using graphics processors

A. Zhmurov, R. I. Dima, Y. Kholodov, V. Barsegov

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Tags: Bioinformatics, Biomolecular assemblies, Chemistry, CUDA, Dynamic force spectroscopy, Langevin dynamics, Molecular dynamics, nVidia, nVidia GeForce GTX 295

November 9, 2010 by hgpu

General purpose Molecular Dynamics Simulations on GPUs: Issues of Pair Forces and Scaling to large Clusters

Christian Trott, Lars Winterfeld

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Source codes

Tags: Computational Physics, Condensed matter, CUDA, GPU cluster, Materials Science, Molecular dynamics, MPI, nVidia, nVidia GeForce GTX 280, nVidia GeForce GTX 295, Package, Performance, Physics, Tesla C1060, Tesla S1070

November 9, 2010 by hgpu

A molecular docking system using CUDA

Youngtae Roh, Jun Lee, Sungjun Park, Jee I. Kim

Tags: Bioinformatics, Biology, Biophysics, Chemistry, Molecular dynamics

November 9, 2010 by hgpu

ParaCodex: A Profiling-Guided Autonomous Coding Agent for Reliable Parallel Code Generation and Translation

SeedFold: Scaling Biomolecular Structure Prediction

Tilus: A Tile-Level GPU Kernel Programming Language

Tilus: A Tile-Level GPGPU Programming Language for Low-Precision Computation

Memory-Efficient Acceleration of Block Low-Rank Foundation Models on Resource Constrained GPUs

BoltzGen:Toward Universal Binder Design

CUDA-L2: Surpassing cuBLAS Performance for Matrix Multiplication through Reinforcement Learning

cuPilot: A Strategy-Coordinated Multi-agent Framework for CUDA Kernel Evolution

MATLAB Tensor Core models

Accurate Models of NVIDIA Tensor Cores

TritonForge: Transform PyTorch Operations into Optimized GPU Kernels with LLMs

TritonForge: Profiling-Guided Framework for Automated Triton Kernel Optimization

RLTune: Hybrid Learning and Optimization-Based Dynamic Scheduling for DL Workloads on Heterogeneous GPU Clusters

Hybrid Learning and Optimization-Based Dynamic Scheduling for DL Workloads on Heterogeneous GPU Clusters

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high performance computing on graphics processing units: hgpu.org

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

Fast multipole methods on a cluster of GPUs for the meshless simulation of turbulence

Molecular dynamics simulation of complex multiphase flow on a computer cluster with GPUs

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

GPU-accelerated molecular modeling coming of age

Enhanced molecular dynamics performance with a programmable graphics processor

Langevin dynamics simulations of biomolecules on graphics processors

Sop-GPU: Accelerating biomolecular simulations in the centisecond timescale using graphics processors

General purpose Molecular Dynamics Simulations on GPUs: Issues of Pair Forces and Scaling to large Clusters

A molecular docking system using CUDA

Recent source codes

ParaCodex: A Profiling-Guided Autonomous Coding Agent for Reliable Parallel Code Generation and Translation

SeedFold: Scaling Biomolecular Structure Prediction

Tilus: A Tile-Level GPU Kernel Programming Language

Memory-Efficient Acceleration of Block Low-Rank Foundation Models on Resource Constrained GPUs

BoltzGen:Toward Universal Binder Design

CUDA-L2: Surpassing cuBLAS Performance for Matrix Multiplication through Reinforcement Learning

cuPilot: A Strategy-Coordinated Multi-agent Framework for CUDA Kernel Evolution

MATLAB Tensor Core models

TritonForge: Transform PyTorch Operations into Optimized GPU Kernels with LLMs

RLTune: Hybrid Learning and Optimization-Based Dynamic Scheduling for DL Workloads on Heterogeneous GPU Clusters

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