Alternatives and similar repositories for CAOS:

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

• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆72Updated this week
• selimsami / qforce
  ☆58Updated 4 months ago
• michellab / Sire
  Sire Molecular Simulations Framework
  ☆95Updated last year
• orbkit / orbkit
  A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
  ☆93Updated 3 years ago
• mosdef-hub / foyer
  A package for atom-typing as well as applying and disseminating forcefields
  ☆124Updated last week
• openforcefield / smirnoff99Frosst
  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
  ☆28Updated 6 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆97Updated 8 months ago
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆40Updated 2 years ago
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆114Updated 6 years ago
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆87Updated 2 years ago
• TinkerTools / tinker9
  Tinker9: Next Generation of Tinker with GPU Support
  ☆50Updated last year
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 2 months ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆110Updated 2 months ago
• cinfony / cinfony
  Simplified and standard interface to a number of cheminformatics toolkits
  ☆87Updated last year
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆191Updated 2 months ago
• Isra3l / ligpargen
  ☆62Updated 3 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated last year
• kassonlab / gmxapi
  (outdated) fork of https://gitlab.com/gromacs/gromacs
  ☆53Updated last year
• TinkerTools / tinker
  Tinker: Software Tools for Molecular Design
  ☆138Updated 3 weeks ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆169Updated 2 months ago
• ipudu / SCFpy
  🎉 Simple restricted Hartree-Fock code in Python
  ☆36Updated 6 years ago
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆73Updated this week
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆33Updated last week
• mcocdawc / chemcoord
  A python module for manipulating cartesian and internal coordinates.
  ☆78Updated last week
• patonlab / Kinisot
  Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
  ☆21Updated last year
• GMPavanLab / Swarm-CG
  Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…
  ☆45Updated 7 months ago
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆58Updated last week
• MolSSI / QCSchema
  A Schema for Quantum Chemistry
  ☆99Updated 2 years ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆66Updated 4 months ago
• ReactionMechanismGenerator / ARC
  ARC - Automatic Rate Calculator
  ☆45Updated last week