Alternatives and similar repositories for openmm-tutorial-msbs

Users that are interested in openmm-tutorial-msbs are comparing it to the libraries listed below

• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆115Updated this week
• alanwilter / acpype
  OFFICIAL: AnteChamber PYthon Parser interfacE
  ☆231Updated last month
• paulrobustelli / CHEM101.6
  ☆125Updated last year
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆151Updated last week
• drorlab / pensa
  PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.
  ☆140Updated 5 months ago
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆150Updated 4 months ago
• 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…
  ☆204Updated last month
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆217Updated this week
• tubiana / TTClust
  clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)
  ☆115Updated last year
• maccallumlab / martini_openmm
  ☆54Updated 2 years ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆151Updated last week
• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆138Updated last month
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆187Updated 11 months ago
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆135Updated 2 weeks ago
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆190Updated last year
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆118Updated this week
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆173Updated last month
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆110Updated last year
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆121Updated last month
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆67Updated 4 months ago
• MolSSI-Education / iqb-2025
  This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…
  ☆81Updated last month
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆83Updated 3 weeks ago
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆310Updated last week
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆85Updated last year
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆62Updated 10 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆221Updated 3 months ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆186Updated 2 years ago
• maccallumlab / meld
  Modeling with limited data
  ☆59Updated this week
• jalemkul / gmx_tutorials_livecoms
  LiveCoMS GROMACS Tutorials Paper
  ☆119Updated 6 years ago
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆239Updated 3 weeks ago