lab07_MDsims.ipynb - Colaboratory
The transformational role of GPU computing and deep learning in drug discovery | Nature Machine Intelligence
MDBenchmark: Benchmark molecular dynamics simulations — MDBenchmark 3.0.1 documentation
GPU accelerated molecular dynamics simulation of thermal conductivities | Semantic Scholar
Molecular Dynamics Simulations on a GPU in OpenCL Alex Cappiello. - ppt download
NAMD Performance
GPU-Accelerated Molecular Dynamics Applications Help Fight COVID-19 | NVIDIA Technical Blog
Heterogeneous CPU+GPU-Enabled Simulations for DFTB Molecular Dynamics of Large Chemical and Biological Systems | Journal of Chemical Theory and Computation
GPU-Accelerated Molecular Dynamics Simulation to Study Liquid Crystal Phase Transition Using Coarse-Grained Gay-Berne Anisotropic Potential | PLOS ONE
Molecular Dynamics - NVIDIA
NAMD Molecular Dynamics on GPU
SOP Model MD simulation performance benchmarks with GPU-optimized... | Download Scientific Diagram
RTX3070 (and RTX3090 refresh) TensorFlow and NAMD Performance on Linux (Preliminary)
GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pKa Predictions with Single-pH Simulations | Theoretical and Computational Chemistry | ChemRxiv | Cambridge Open Engage
White Papers
The pmemd.cuda GPU Implementation
GPU Acceleration of Molecular Modeling Applications
QwikMD — Integrative Molecular Dynamics Toolkit for Novices and Experts | Scientific Reports
Creating Faster Molecular Dynamics Simulations with GROMACS 2020 and Nvidia GPUs
Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics - ScienceDirect
GPU accelerated molecular dynamics
GROMACS Molecular Dynamics & GPU Acceleration | NVIDIA Data Center
Creating Faster Molecular Dynamics Simulations with GROMACS 2020 | NVIDIA Technical Blog
GROMACS Certified GPU Systems | Exxact Corp
Accelerated Molecular Simulation Using Deep Potential Workflow with NGC | NVIDIA Technical Blog
PLOS ONE: GPU-Accelerated Molecular Dynamics Simulation to Study Liquid Crystal Phase Transition Using Coarse-Grained Gay-Berne Anisotropic Potential
