Alternatives and similar repositories for AToM-OpenMM

Users that are interested in AToM-OpenMM are comparing it to the libraries listed below

• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆129Updated last month
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 7 months ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated last month
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆158Updated last month
• maccallumlab / martini_openmm
  ☆56Updated 2 years ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆114Updated last year
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆121Updated 3 weeks ago
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆98Updated 2 weeks ago
• Tsjerk / Insane
  INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
  ☆65Updated last year
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆159Updated last week
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆64Updated 2 years ago
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆84Updated 2 months ago
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆56Updated 8 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆79Updated 2 years ago
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆126Updated this week
• openmm / openmm-setup
  An application for configuring and running simulations with OpenMM
  ☆73Updated last week
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆104Updated 3 weeks ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 2 months ago
• Psivant / stormm
  STORMM: Structure and TOpology Replica Molecular Mechanics
  ☆80Updated 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…
  ☆210Updated last month
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆77Updated last week
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆108Updated last week
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆126Updated last month
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆128Updated this week
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆79Updated 6 months ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆220Updated last month
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆60Updated last year
• Mishima-syk / psikit
  psi4+RDKit
  ☆102Updated 4 months ago
• sulfierry / free_energy_landscape
  The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…
  ☆25Updated 7 months ago