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: 2025-02-03 00:19:18 UTC
• JSON Representation

https://github.com/singularitti/moleculardynamics.jl

A simple molecular dynamics demo using Julia

julia julia-package materials-science metropolis-hastings molecular-dynamics molecular-dynamics-simulation monte-carlo-simulation physics-simulation

Last synced: 25 Dec 2024

https://github.com/leeeqo/mathematical-modeling

MSU Course (2021)

cellular-automata chaos-engineering fractals molecular-dynamics monte-carlo prng

Last synced: 25 Dec 2024

https://github.com/klarh/flowws-examples

Example workflows using the flowws library

examples molecular-dynamics molecular-simulation notebook python simulation visualization workflows

Last synced: 26 Dec 2024

https://github.com/ricalessandri/polyp3ht

Polymerize Atomistic P3HT

atomistic force-fields molecular-dynamics polymers

Last synced: 20 Jan 2025

https://github.com/giac97/simulazione-numerica

Github repo for the submission of the codes and notebooks for the LSN course at UNIMI

computational-physics deep-learning genetic-algorithm mnist-classification molecular-dynamics monte-carlo

Last synced: 18 Jan 2025

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/matsunagalab/differentiable

test-bed for differentiable parameter optimization of molecular systems

differentiable-programming docking molecular-dynamics

Last synced: 19 Jan 2025

https://github.com/matsunagalab/md_inputs

Place of learning OpenMM

molecular-dynamics openmm

Last synced: 19 Jan 2025

https://github.com/snapex2409/komd

Small MD framework

kokkos md molecular-dynamics simulation

Last synced: 20 Jan 2025

https://github.com/mateuszk098/argon-molecular-dynamics

Simulation of molecular dynamics for the argon gas.

cpp molecular-dynamics physics-simulation simulation visualisation

Last synced: 28 Dec 2024

https://github.com/jackrekirby/accord2

AcCoRD 2: A redesigned Actor-based Communication via Reaction-Diffusion simulator in C++.

biochemistry cpp matlab modelling molecular-dynamics

Last synced: 08 Feb 2025

https://github.com/reyrove/reyrove

Step into Reyrove's World, where the spirit of exploration, creativity, and innovation roam freely across the realms of textile engineering, Fortran programming, web development, and Web3.

ai artificial-intelligence blockchain cryptocurrency css fortran generative-art html javascript lammps latex molecular-dynamics nft ovito programmer reyrove web-development

Last synced: 08 Feb 2025

https://github.com/janjoswig/cs-msm

Core-set Markov-state model estimation

core-set markov-model molecular-dynamics python

Last synced: 08 Feb 2025

Molecular Dynamics Awesome Lists

awesome-python-chemistry 149 best-of-atomistic-machine-learning 293 Awesome-Graph-Research-ICML2024 295 awesome-ai4molconformation-md 259

Molecular Dynamics Categories

GNN Theories 112 Interatomic Potentials (ML-IAP) 78 Representation Learning 52 Scene Graphs 41 General Tools 38 Language Models 28 Simulations 22 Reviews 20 General Chemistry 19 Representation Engineering 19 Community resources 19 Datasets 17 Molecular Dynamics 16 Casual Discovery and Graphs 16 Generative Models 15 Universal Potentials 13 Mathematical tools 13 GNN Applications 13 Visualization 11 Density functional theory (ML-DFT) 11