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 Nov 2024

https://github.com/diegonti/md_simulation

EIA Project for the Computational Modelling Master's Degree.

fortran lennard-jones molecular-dynamics mpi multiprocessing parallel-computing

Last synced: 14 Jan 2025

https://github.com/diegonti/momo

Practical Sessions problems for the Molecular Modelling course of the "Atomistic and Multiscale Computational Modelling" Master Degree. Course 2022-2023.

computational-chemistry molecular-dynamics molecular-modelling montecarlo-simulation

Last synced: 14 Jan 2025

Molecular Dynamics Awesome Lists

awesome-python-chemistry 149 best-of-atomistic-machine-learning 294 Awesome-Graph-Research-ICML2024 295 awesome-ai4molconformation-md 255

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 Datasets 17 Molecular Dynamics 16 Reviews 16 Casual Discovery and Graphs 16 Generative Models 15 Universal Potentials 13 Mathematical tools 13 GNN Applications 13 Density functional theory (ML-DFT) 11 Visualization 11