Molecular Dynamics

Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic “evolution” of the system.

• GitHub: https://github.com/topics/molecular-dynamics
• Wikipedia: https://en.wikipedia.org/wiki/Molecular_dynamics
• Related Topics: computational-chemistry, computational-biology, computational-physics,
• Aliases: molecular-dynamics-simulation,
• Last updated: 2025-01-16 00:19:44 UTC
• JSON Representation

https://github.com/matsunagalab/paper_mbar

Input files used in the paper on MBAR by Matsunaga et al.

molecular-dynamics multistate-bennett-acceptance-ratio

Last synced: 19 Jan 2025

https://github.com/samuelhoover/openmm-tutorials

Tutorials from OpenMM.

atomistic-simulations molecular-dynamics openmm

Last synced: 07 Jan 2025

https://github.com/samuelhoover/gromacs-tutorials

GROMACS tutorials and exercises.

all-atoms gromacs molecular-dynamics

Last synced: 07 Jan 2025

Molecular Dynamics Awesome Lists

awesome-python-chemistry 149 best-of-atomistic-machine-learning 293 Awesome-Graph-Research-ICML2024 295 awesome-ai4molconformation-md 256

Molecular Dynamics Categories

GNN Theories 112 Interatomic Potentials (ML-IAP) 78 Representation Learning 52 Scene Graphs 41 General Tools 38 Language Models 27 Simulations 22 General Chemistry 19 Representation Engineering 19 Community resources 19 Reviews 17 Datasets 17 Casual Discovery and Graphs 16 Molecular Dynamics 16 Generative Models 15 GNN Applications 13 Mathematical tools 13 Universal Potentials 13 Visualization 11 Density functional theory (ML-DFT) 11