Alternatives and similar repositories for biosimspace:

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

• OpenBioSim / sire
  Sire Molecular Simulations Framework
  ☆48Updated this week
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆85Updated this week
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated 3 months ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆146Updated this week
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆63Updated last year
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆165Updated 7 months ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆141Updated 2 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated last year
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆122Updated this week
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆57Updated last year
• openmm / openmm-setup
  An application for configuring and running simulations with OpenMM
  ☆62Updated 3 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆76Updated 8 months ago
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆83Updated this week
• GHeinzelmann / BAT.py
  The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…
  ☆188Updated last week
• dptech-corp / Uni-GBSA
  An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…
  ☆102Updated 3 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆184Updated last month
• maccallumlab / martini_openmm
  ☆52Updated last year
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆51Updated last month
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆110Updated 2 months ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆80Updated last year
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆104Updated 9 months ago
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆131Updated 3 weeks ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆64Updated this week
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• tiwarylab / alphafold2rave
  ☆69Updated 8 months ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆92Updated 3 months ago
• whitead / molbloom
  Molecular bloom filter tool
  ☆115Updated 11 months ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆67Updated 2 weeks ago