Alternatives and similar repositories for mdanalysis

Users that are interested in mdanalysis are comparing it to the libraries listed below

• mdtraj / mdtraj
  An open library for the analysis of molecular dynamics trajectories
  ☆665Updated this week
• nglviewer / nglview
  Jupyter widget to interactively view molecular structures and trajectories
  ☆891Updated 3 months ago
• openmm / openmm
  OpenMM is a toolkit for molecular simulation using high performance GPU code.
  ☆1,671Updated last week
• gromacs / gromacs
  Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/…
  ☆814Updated this week
• openbabel / openbabel
  Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
  ☆1,223Updated 6 months ago
• schrodinger / pymol-open-source
  Open-source foundation of the user-sponsored PyMOL molecular visualization system.
  ☆1,463Updated last month
• ParmEd / ParmEd
  Parameter/topology editor and molecular simulator
  ☆436Updated 3 weeks ago
• plumed / plumed2
  Development version of plumed 2
  ☆447Updated this week
• torchmd / torchmd
  End-To-End Molecular Dynamics (MD) Engine using PyTorch
  ☆659Updated 8 months ago
• OpenChemistry / avogadrolibs
  Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modelin…
  ☆556Updated this week
• grimme-lab / xtb
  Semiempirical Extended Tight-Binding Program Package
  ☆699Updated last month
• psi4 / psi4
  Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
  ☆1,087Updated 2 weeks ago
• nwchemgit / nwchem
  NWChem: Open Source High-Performance Computational Chemistry
  ☆564Updated last week
• cp2k / cp2k
  Quantum chemistry and solid state physics software package
  ☆990Updated this week
• lmmentel / awesome-python-chemistry
  A curated list of Python packages related to chemistry
  ☆1,279Updated 11 months ago
• PatWalters / practical_cheminformatics_tutorials
  Practical Cheminformatics Tutorials
  ☆1,080Updated last week
• lammps / lammps
  Public development project of the LAMMPS MD software package
  ☆2,597Updated last week
• cclib / cclib
  Parsers and algorithms for computational chemistry logfiles
  ☆375Updated last week
• prody / ProDy
  A Python Package for Protein Dynamics Analysis
  ☆498Updated last month
• gnina / gnina
  A deep learning framework for molecular docking
  ☆771Updated last month
• ccsb-scripps / AutoDock-Vina
  AutoDock Vina
  ☆800Updated 2 months ago
• ReactionMechanismGenerator / RMG-Py
  Python version of the amazing Reaction Mechanism Generator (RMG).
  ☆472Updated last week
• atomistic-machine-learning / schnetpack
  SchNetPack - Deep Neural Networks for Atomistic Systems
  ☆869Updated 2 weeks ago
• cctbx / cctbx_project
  Computational Crystallography Toolbox
  ☆263Updated this week
• glotzerlab / hoomd-blue
  Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
  ☆391Updated this week
• openmm / pdbfixer
  PDBFixer fixes problems in PDB files
  ☆577Updated 6 months ago
• volkamerlab / teachopencadd
  TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
  ☆909Updated last week
• pyscf / pyscf
  Python module for quantum chemistry
  ☆1,423Updated last week
• ccsb-scripps / AutoDock-GPU
  AutoDock for GPUs and other accelerators
  ☆515Updated 7 months ago
• jewettaij / moltemplate
  A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
  ☆299Updated last month