Alternatives and similar repositories for FreeSolv

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

• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆132Updated last year
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 7 months ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆69Updated 4 months ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆222Updated this week
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆66Updated 3 weeks ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆182Updated last week
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆107Updated last month
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆125Updated last week
• Isra3l / ligpargen
  ☆74Updated 10 months ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆105Updated 5 years ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆129Updated this week
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆161Updated this week
• Mishima-syk / psikit
  psi4+RDKit
  ☆102Updated 5 months ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated 5 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆130Updated 3 weeks ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆116Updated last year
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆115Updated 4 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
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆44Updated 4 years ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 3 years ago
• isayevlab / AIMNet2
  ☆150Updated last year
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 3 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated 2 weeks ago
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆49Updated 4 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆33Updated 4 months ago
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆114Updated this week
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆141Updated this week