Alternatives and similar repositories for openff-toolkit

Users that are interested in openff-toolkit are comparing it to the libraries listed below

• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆274Updated last week
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆298Updated 3 weeks ago
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆328Updated 2 weeks ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆221Updated last week
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆187Updated 2 years ago
• jensengroup / propka
  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
  ☆321Updated last year
• alanwilter / acpype
  OFFICIAL: AnteChamber PYthon Parser interfacE
  ☆236Updated 4 months ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆161Updated last week
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆248Updated 4 months ago
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆211Updated 8 months ago
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆233Updated this week
• Acellera / htmd
  HTMD: Programming Environment for Molecular Discovery
  ☆268Updated 4 months ago
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆283Updated 9 months ago
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆195Updated 8 months ago
• ParmEd / ParmEd
  Parameter/topology editor and molecular simulator
  ☆439Updated 2 months ago
• scanberg / viamd
  Visual Interactive Analysis of Molecular Dynamics
  ☆310Updated this week
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆169Updated last week
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆213Updated last year
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆126Updated this week
• MolSSI / cookiecutter-cms
  Python-centric Cookiecutter for Molecular Computational Chemistry Packages
  ☆439Updated last month
• westpa / westpa
  WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
  ☆207Updated 3 weeks ago
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆224Updated last year
• 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…
  ☆211Updated 2 weeks ago
• Amber-MD / cpptraj
  Biomolecular simulation trajectory/data analysis.
  ☆158Updated 2 weeks ago
• Amber-MD / pytraj
  Python interface of cpptraj
  ☆184Updated 9 months ago
• Becksteinlab / GromacsWrapper
  GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
  ☆181Updated last month
• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆132Updated last year
• lukasturcani / stk
  A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …
  ☆273Updated 3 weeks ago
• molmod / openmm-tutorial-msbs
  OpenMM tutorial for the MSBS course
  ☆177Updated last week
• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆277Updated 3 months ago