A GPU-Accelerated Machine Learning Framework for Molecular Simulation: HOOMD-blue with TensorFlow | Theoretical and Computational Chemistry | ChemRxiv | Cambridge Open Engage
RTX3070 (and RTX3090 refresh) TensorFlow and NAMD Performance on Linux (Preliminary)
4 Nvidia 3090 FE / AMD Ryzen 5950x / MSI X570 Godlike for molecular dynamics simulations. : r/nvidia
The pmemd.cuda GPU Implementation
Creating Faster Molecular Dynamics Simulations with GROMACS 2020 | NVIDIA Technical Blog
Molecular Dynamics Simulations with Dell EMC PowerEdge XE8545 Server and NVIDIA A100 | Dell Technologies Info Hub
GPU Acceleration of Molecular Modeling Applications
The pmemd.cuda GPU Implementation
QwikMD — Integrative Molecular Dynamics Toolkit for Novices and Experts | Scientific Reports
MDBenchmark: Benchmark molecular dynamics simulations — MDBenchmark 3.0.1 documentation
August Accelerated Computing CPU Optimized for Serial Tasks GPU Accelerator Optimized for Parallel Tasks 10x Performance 5x Energy Efficiency. - ppt download
Molecular Dynamics - NVIDIA
GPU accelerated molecular dynamics simulation of thermal conductivities | Semantic Scholar
The transformational role of GPU computing and deep learning in drug discovery | Nature Machine Intelligence
NAMD Performance
NAMD Molecular Dynamics on GPU
GPU Acceleration of Molecular Modeling Applications
GPU-accelerated molecular modeling coming of age - ScienceDirect
GPU Acceleration of Molecular Modeling Applications
White Papers
lab07_MDsims.ipynb - Colaboratory
7 GPU Molecular Dynamics and Reduction | Download Scientific Diagram
Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics - ScienceDirect
Heterogeneous CPU+GPU-Enabled Simulations for DFTB Molecular Dynamics of Large Chemical and Biological Systems | Journal of Chemical Theory and Computation
