Alternatives and similar repositories for yank

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

• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆306Updated last month
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆257Updated 3 months ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆216Updated this week
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆279Updated 2 weeks ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆151Updated 2 months ago
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆344Updated this week
• jensengroup / propka
  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
  ☆301Updated last year
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆150Updated 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
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆115Updated last week
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆199Updated 4 months ago
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆115Updated this week
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆134Updated last week
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆238Updated this week
• alanwilter / acpype
  OFFICIAL: AnteChamber PYthon Parser interfacE
  ☆229Updated 2 weeks ago
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆192Updated 4 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆171Updated last month
• 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…
  ☆202Updated last week
• TinkerTools / tinker
  Tinker: Software Tools for Molecular Design
  ☆142Updated last month
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆223Updated this week
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆112Updated 3 months ago
• molmod / openmm-tutorial-msbs
  OpenMM tutorial for the MSBS course
  ☆165Updated this week
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆107Updated last year
• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆128Updated last year
• jalemkul / gmx_tutorials_livecoms
  LiveCoMS GROMACS Tutorials Paper
  ☆118Updated 5 years ago
• Acellera / htmd
  HTMD: Programming Environment for Molecular Discovery
  ☆268Updated this week
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆227Updated this week
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆190Updated last year
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆218Updated 3 months ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆119Updated 2 years ago