Top 20 molecular-dynamic Open-Source Projects

• lammps

  7 2,052 10.0 C++

  Public development project of the LAMMPS MD software package

  

• openmm

  2 1,389 8.6 C++

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

  

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• awesome-python-chemistry

  2 1,028 4.9

  A curated list of Python packages related to chemistry

• torchmd

  1 509 7.9 Python

  End-To-End Molecular Dynamics (MD) Engine using PyTorch

  

• Molly.jl

  1 366 9.4 Julia

  Molecular simulation in Julia

  

• ProLIF

  1 323 7.4 Python

  Interaction Fingerprints for protein-ligand complexes and more

  

• plumed2

  1 315 9.8 C++

  Development version of plumed 2

  

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• espresso

  1 217 9.1 C++

  The ESPResSo package (by espressomd)

  

• SENPAI

  5 125 5.0 C

  Molecular dynamics simulation software

  

• NBodySimulator.jl

  2 124 4.9 Julia

  A differentiable simulator for scientific machine learning (SciML) with N-body problems, including astrophysical and molecular dynamics

  

• SolarSystem

  7 55 6.2 C++

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

Project mention: 4 hours of my .obj parser so far 😭 | /r/opengl | 2023-06-12

I also ported it in an opengl project: https://github.com/aromanro/SolarSystem

• miniMD

  1 45 0.0 C++

  MiniMD Molecular Dynamics Mini-App

  

• d-SEAMS

  0 34 7.0 C++

  The d-SEAMS C++ core engine

  

• Q6

  1 31 3.2 Fortran

  Q6 Repository -- EVB, FEP and LIE simulator.

  

• EventMolecularDynamics

  4 21 5.5 C++

  A program implementing event driven molecular dynamics for hard smooth spheres, using OpenGL for displaying

• IPSuite

  2 14 8.8 Python

  Machine Learned Interatomic Potential Tools

  

• polymer_chain

  1 6 0.0 Python

  LAMMPS files to simulate a small polyurethane chain

• ZnH5MD

  1 4 3.7 Python

  ZnH5MD - High Performance Interface for H5MD Trajectories

  

• lammps-docset

  1 1 10.0 Python

  Offline documentation for LAMMPS

• ase-docset

  1 0 10.0 Python

• SaaSHub

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molecular-dynamics related posts

• Developers of Software used in Modelling

  3 projects | /r/comp_chem | 30 Mar 2023

• Lammps – A flexible simulation tool for particle-based materials modeling

  1 project | news.ycombinator.com | 2 Mar 2023

• Efficiently spreading 1K + agents

  1 project | /r/algorithms | 1 Jan 2023

• Stereoscopic Vision using Visual Studio 2022. Any one with experience in this field?

  2 projects | /r/programare | 21 Dec 2022

• Where to find a dynamic charge density animation/simulation?

  3 projects | /r/computationalphysics | 1 Dec 2022

• Lammps Molecular Dynamics Simulator

  1 project | news.ycombinator.com | 5 May 2022

• My open source MD simulator SENPAI has reached release 1.0 ! Looking for people to give feedback

  1 project | /r/comp_chem | 11 Jan 2022
• A note from our sponsor - InfluxDB
  www.influxdata.com | 11 May 2024

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