Alternatives and similar repositories for Sire:

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

• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated 2 months ago
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆132Updated last month
• 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
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆43Updated 3 years ago
• GrossfieldLab / loos
  LOOS: a lightweight object-oriented structure analysis library
  ☆125Updated 3 weeks ago
• Tsjerk / Insane
  INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
  ☆57Updated last year
• osmart / hole2
  Source code for HOLE program.
  ☆35Updated 8 months ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated this week
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆143Updated 3 weeks ago
• CCPBioSim / fesetup
  A tool for setting up free energy simulations.
  ☆36Updated 2 years ago
• maccallumlab / martini_openmm
  ☆54Updated 2 years ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆58Updated last year
• dseeliger / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆60Updated 4 years ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆123Updated last month
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆112Updated this week
• jalemkul / gmx_tutorials_livecoms
  LiveCoMS GROMACS Tutorials Paper
  ☆115Updated 5 years ago
• choderalab / ambermini
  A stripped-down set of just antechamber, sqm, and tleap.
  ☆31Updated 3 years ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆66Updated 5 months ago
• bio-phys / MDBenchmark
  Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
  ☆79Updated 8 months ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆71Updated 2 months ago
• maccallumlab / meld
  Modeling with limited data
  ☆57Updated 5 months ago
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆33Updated 3 weeks ago
• Psivant / stormm
  ☆42Updated 3 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆74Updated last year
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆103Updated last month
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆67Updated last year
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆98Updated 10 months ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆116Updated 2 years ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆110Updated 3 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆67Updated this week