Alternatives and similar repositories for openmmtools

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

• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆335Updated 2 weeks ago
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆371Updated this week
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆283Updated last month
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆190Updated 2 years ago
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆216Updated 9 months ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆224Updated last month
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆252Updated 5 months ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆168Updated 2 weeks ago
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆235Updated this week
• jensengroup / propka
  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
  ☆324Updated last year
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆195Updated last month
• Acellera / htmd
  HTMD: Programming Environment for Molecular Discovery
  ☆268Updated last week
• alanwilter / acpype
  OFFICIAL: AnteChamber PYthon Parser interfacE
  ☆240Updated 5 months ago
• Amber-MD / cpptraj
  Biomolecular simulation trajectory/data analysis.
  ☆160Updated last week
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆225Updated last year
• scanberg / viamd
  Visual Interactive Analysis of Molecular Dynamics
  ☆314Updated this week
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆173Updated last week
• molmod / openmm-tutorial-msbs
  OpenMM tutorial for the MSBS course
  ☆177Updated last week
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆127Updated last month
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆288Updated 10 months ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆162Updated 3 months ago
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆215Updated last year
• Amber-MD / pytraj
  Python interface of cpptraj
  ☆184Updated this week
• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆134Updated last year
• westpa / westpa
  WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
  ☆207Updated 3 weeks 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…
  ☆214Updated last week
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆132Updated 2 weeks ago
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆145Updated last week
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆137Updated last week
• sha256feng / mldl-md-dynamics
  A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
  ☆325Updated 4 years ago