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Molecular Dynamics
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- 维基百科
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.
Public development project of the LAMMPS MD software package
A deep learning package for many-body potential energy representation and molecular dynamics
OpenMM is a toolkit for molecular simulation using high performance GPU code.
MDAnalysis is a Python library to analyze molecular dynamics simulations.
A curated list of Python packages related to chemistry
Folding@home COVID-19 efforts
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
SchNetPack - Deep Neural Networks for Atomistic Systems
NequIP is a code for building E(3)-equivariant interatomic potentials
An open library for the analysis of molecular dynamics trajectories
End-To-End Molecular Dynamics (MD) Engine using PyTorch
Graphics Processing Units Molecular Dynamics
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Molecular simulation in Julia
Development version of plumed 2
Interaction Fingerprints for protein-ligand complexes and more
Training neural network potentials
pyiron - an integrated development environment (IDE) for computational materials science.
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.