#molecular-dynamics (27 Repositories)
Ranked open-source repositories tagged with #molecular-dynamics, scored by pull request acceptance likelihood and maintainer engagement velocity.
64.0%
64.2h
27 repositories tagged #molecular-dynamics
brucefan1983/GPUMD
Graphics Processing Units Molecular Dynamics
OpenFreeEnergy/openfe
The Open Free Energy toolkit
glotzerlab/hoomd-blue
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
lammps/lammps
Public development project of the LAMMPS MD software package
espressomd/espresso
The ESPResSo package
deepmodeling/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
OpenBioSim/biosimspace
An interoperable Python framework for biomolecular simulation.
SciML/NBodySimulator.jl
A differentiable simulator for scientific machine learning (SciML) with N-body problems, including astrophysical and molecular dynamics
JuliaMolSim/Molly.jl
Molecular simulation in Julia
plumed/plumed2
Development version of plumed 2
lab-cosmo/upet
Universal machine-learning models for advanced atomistic simulations
Colvars/colvars
Collective variables library for molecular simulation and analysis programs
mir-group/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
openmm/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
marrink-lab/vermouth-martinize
Describe and apply transformation on molecular structures and topologies
glotzerlab/freud
Powerful, efficient particle trajectory analysis in scientific Python.
aai-research-lab/FastMDXplora
Software for automated molecular dynamics exploration
ACEsuit/mace-foundations
MACE foundation models (MP, OMAT, mh-1)
choderalab/openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
m3g/packmol
Packmol - Initial configurations for molecular dynamics simulations
atomistic-machine-learning/schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
m3g/CellListMap.jl
Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbor lists, etc.
mdtraj/mdtraj
An open library for the analysis of molecular dynamics trajectories
Allen-Tildesley/examples
Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Code" button, or follow the "Releases" link below.
mir-group/allegro
Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials
David-OConnor/molchanica
Protein and molecule viewer, editor, simulator
torchmd/torchmd-net
Training neural network potentials