Alternatives and similar repositories for femto

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

• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated last month
• OpenBioSim / sire
  Sire Molecular Simulations Framework
  ☆59Updated this week
• Psivant / stormm
  STORMM: Structure and TOpology Replica Molecular Mechanics
  ☆79Updated 3 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated last week
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 6 months ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆42Updated 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
• graeter-group / grappa
  A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
  ☆53Updated 3 months ago
• openmm / openmm_workshops
  ☆39Updated last year
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆76Updated this week
• OpenFreeEnergy / ExampleNotebooks
  Notebooks demonstrating how to do simple tasks related to free energy calculations.
  ☆50Updated this week
• 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
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆29Updated 2 weeks ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated last month
• choderalab / qmlify
  ☆44Updated 3 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆33Updated 2 months ago
• openmm / openmm-setup
  An application for configuring and running simulations with OpenMM
  ☆73Updated last month
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆121Updated last 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
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆102Updated last week
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 2 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆129Updated 2 weeks ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆76Updated last year
• maccallumlab / martini_openmm
  ☆56Updated 2 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated 2 years ago
• paulrobustelli / Force-Fields
  Force Fields
  ☆64Updated 7 months ago
• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆70Updated this week
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆32Updated 2 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆107Updated this week