SolarSystem

A solar system simulator with Verlet, using OpenGL for displaying.

C++★ 67

3d3d-graphicscomputational-physicsglmgravitationlightningmfcmolecular-dynamics

a@aromanro++

NQCDynamics.jl

Fast and flexible nonadiabatic molecular dynamics in Julia!

Julia★ 70

molecular-dynamicsmonte-carlononadiabaticphysics-simulationquantum-classicalsemi-classical

n@NQCD++

mcmd

Monte Carlo and Molecular Dynamics Simulation Package

C++★ 95

atomicchemistrycrystalcrystal-structuregas-dynamicsgas-modelmolecular-dynamicsmolecular-dynamics-simulation

k@khavernathy++

mdgrad

Pytorch differentiable molecular dynamics

Python★ 188

chemistrydifferentiable-simulationsforce-field-optimizationgraph-neural-networksmolecular-dynamicsphysics-simulationpolymerquantum-dynamics

t@torchmd++

colvars

Collective variables library for molecular simulation and analysis programs

C++★ 241

collective-variablesenhanced-samplingfree-energygromacslammpsmolecular-dynamicsnamdsimulation

c@Colvars++

RadonPy

RadonPy is a Python library to automate physical property calculations for polymer informatics.

Python★ 273

data-driven-designdata-sciencehigh-throughput-computinglammpsmaterials-informaticsmaterials-sciencemodelingmolecular-dynamics

r@RadonPy++

TensorMol

Tensorflow + Molecules = TensorMol

Python★ 277

chemistryforce-fieldmachine-learningmeta-dynamicsmolecular-dynamicsmolecular-simulationmoleculesmonte-carlo

j@jparkhill++

packmol

Packmol - Initial configurations for molecular dynamics simulations

Fortran★ 364

molecular-dynamicssimulation

m@m3g++

hoomd-blue

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

C++★ 444

conda-forgecudadockergpuhard-particlehoomd-bluemolecular-dynamicsmonte-carlo-simulation

g@glotzerlab++

pyiron

pyiron - an integrated development environment (IDE) for computational materials science.

Jupyter Notebook★ 459

ab-initioasedevelopment-environmentdfthdf5idelammpsmolecular-dynamics

p@pyiron++

Molly.jl

Molecular simulation in Julia

Julia★ 489

julialennard-jonesmolecular-dynamicsmolecular-simulationphysics-simulationprotein-structurestructural-bioinformatics

j@JuliaMolSim++

GPUMD

Graphics Processing Units Molecular Dynamics

Cuda★ 819

cudagpugpumdheat-transporthigh-performance-computingmachine-learningmachine-learning-potentialmolecular-dynamics

b@brucefan1983++

awesome-python-chemistry

A curated list of Python packages related to chemistry

code★ 1.4k

atomistic-simulationschemistrycomputational-chemistrymolecular-dynamicspython-chemistryquantum-chemistrysimulation

l@lmmentel++

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

C++★ 1.9k

molecular-dynamicssimulation

o@openmm++

lammps

Public development project of the LAMMPS MD software package

C++★ 3k

kokkoslammpsmolecular-dynamicssimulation

l@lammps++