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: 2025-01-05 00:19:22 UTC
• JSON Representation

https://github.com/redesignscience/openmm-cpp-forces

Platform-agnostic OpenMM Forces

collective-variables enhanced-sampling molecular-dynamics openmm

Last synced: 28 Nov 2024

Molecular Dynamics Awesome Lists

awesome-python-chemistry 149 best-of-atomistic-machine-learning 294 Awesome-Graph-Research-ICML2024 295 awesome-ai4molconformation-md 254

Molecular Dynamics Categories

GNN Theories 112 Interatomic Potentials (ML-IAP) 78 Representation Learning 52 Scene Graphs 41 General Tools 39 Language Models 28 Simulations 22 General Chemistry 19 Representation Engineering 19 Community resources 19 Datasets 17 Casual Discovery and Graphs 16 Molecular Dynamics 16 Reviews 15 Generative Models 15 Universal Potentials 14 GNN Applications 13 Mathematical tools 13 Visualization 13 Graphs and Molecules 11