Alternatives and similar repositories for openff-forcefields

Users that are interested in openff-forcefields are comparing it to the libraries listed below

• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆118Updated 3 weeks ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆218Updated 3 weeks ago
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆119Updated last week
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆241Updated last month
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆120Updated 2 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 5 months ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆177Updated 2 months ago
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆135Updated last month
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆127Updated 3 weeks ago
• isayevlab / AIMNet2
  ☆145Updated 10 months ago
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆117Updated 2 weeks ago
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆163Updated last week
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆186Updated 2 years ago
• paulrobustelli / CHEM101.6
  ☆125Updated last year
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated 2 weeks ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆189Updated last year
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆106Updated 5 years ago
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆62Updated 11 months ago
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆115Updated 6 years ago
• alanwilter / acpype
  OFFICIAL: AnteChamber PYthon Parser interfacE
  ☆233Updated last month
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆99Updated last year
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆174Updated 2 months ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆99Updated 2 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆75Updated last year
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆112Updated last month
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated 2 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆116Updated this week
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆152Updated 3 weeks ago
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆201Updated 5 months ago