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
  ☆124Updated last week
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆219Updated 2 weeks ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆179Updated last week
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆119Updated this week
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆137Updated 2 weeks ago
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆121Updated last week
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆122Updated 2 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 6 months ago
• paulrobustelli / CHEM101.6
  ☆125Updated last year
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆166Updated this week
• isayevlab / AIMNet2
  ☆147Updated last year
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆243Updated 2 months ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆187Updated 2 years ago
• openmm / openmm-setup
  An application for configuring and running simulations with OpenMM
  ☆73Updated last month
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆129Updated 2 weeks ago
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆64Updated last month
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆102Updated this week
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆121Updated last week
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆114Updated last month
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆205Updated 6 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆180Updated 3 months ago
• alanwilter / acpype
  OFFICIAL: AnteChamber PYthon Parser interfacE
  ☆235Updated 3 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
• duartegroup / autodE
  automated reaction profile generation
  ☆187Updated 3 weeks ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated last month
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆106Updated 5 years ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆157Updated last month
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆194Updated last year
• Isra3l / ligpargen
  ☆71Updated 8 months ago