Alternatives and similar repositories for FreeSolv:

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

• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated last week
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆148Updated last week
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆66Updated last year
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆109Updated last month
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆207Updated 2 months ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆102Updated 5 years ago
• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆125Updated 9 months ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆93Updated this week
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆169Updated 2 months ago
• Isra3l / ligpargen
  ☆61Updated 2 months ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆65Updated 3 months ago
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆131Updated last month
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆122Updated this week
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆43Updated 3 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆65Updated this week
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆104Updated 9 months ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆92Updated 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 …
  ☆113Updated 6 years ago
• paulrobustelli / CHEM101.6
  ☆123Updated 11 months ago
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆57Updated 6 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated last year
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆97Updated 8 months ago
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆106Updated 3 weeks ago
• tiwarylab / RAVE
  Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
  ☆42Updated 4 years ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆99Updated 3 weeks ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆163Updated 6 months ago
• isayevlab / AIMNet2
  ☆126Updated 6 months ago
• CCPBioSim / qmmm-workshop
  Workshop teaching QMMM using Amber
  ☆60Updated 2 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 2 months ago