Alternatives and similar repositories for sire

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

• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆119Updated last week
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆55Updated 7 months ago
• OpenFreeEnergy / ExampleNotebooks
  Notebooks demonstrating how to do simple tasks related to free energy calculations.
  ☆46Updated last week
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆75Updated last year
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated last week
• openmm / openmm-setup
  An application for configuring and running simulations with OpenMM
  ☆72Updated last month
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆42Updated last month
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated 2 months ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆53Updated last year
• graeter-group / grappa
  A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
  ☆52Updated 2 months ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 5 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆128Updated this week
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆40Updated last year
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆105Updated last month
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆33Updated 2 months ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 3 weeks ago
• Psivant / stormm
  STORMM: Structure and TOpology Replica Molecular Mechanics
  ☆78Updated 3 months ago
• OpenFreeEnergy / kartograf
  This package contains tools for setting up hybrid-topology FE calculations
  ☆29Updated last month
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆64Updated 2 years ago
• paulrobustelli / Force-Fields
  Force Fields
  ☆64Updated 6 months ago
• openmm / openmm-cookbook
  The OpenMM Cookbook and Tutorials
  ☆46Updated last year
• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆69Updated last month
• log-md / logmd
  ☆63Updated 3 months ago
• openmm / openmm_workshops
  ☆38Updated 11 months ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆32Updated 2 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆66Updated 4 months ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆66Updated 2 years ago