#molecular-dynamics (19 Repositories)
Ranked open-source repositories tagged with #molecular-dynamics, scored by pull request acceptance likelihood and maintainer engagement velocity.
44.5%
24.7h
19 repositories tagged #molecular-dynamics
brucefan1983/GPUMD
Graphics Processing Units Molecular Dynamics
SciML/NBodySimulator.jl
A differentiable simulator for scientific machine learning (SciML) with N-body problems, including astrophysical and molecular dynamics
plumed/plumed2
Development version of plumed 2
espressomd/espresso
The ESPResSo package
glotzerlab/hoomd-blue
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
JuliaMolSim/Molly.jl
Molecular simulation in Julia
lammps/lammps
Public development project of the LAMMPS MD software package
openmm/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
aai-research-lab/FastMDXplora
Software for automated molecular dynamics exploration
m3g/CellListMap.jl
Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbor lists, etc.
choderalab/openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
lab-cosmo/upet
Universal machine-learning models for advanced atomistic simulations
David-OConnor/molchanica
Protein and molecule viewer, editor, simulator
torchmd/torchmd-net
Training neural network potentials
ACEsuit/mace-foundations
MACE foundation models (MP, OMAT, mh-1)
Colvars/colvars
Collective variables library for molecular simulation and analysis programs
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
m3g/packmol
Packmol - Initial configurations for molecular dynamics simulations