Alternatives and similar repositories for Ambertools-OpenMM-MD

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

• 9527567 / AmberMDrun

  View on GitHub
  ☆16Apr 10, 2024Updated last year
• azevedolab / sandres

  View on GitHub
  Statistical Analysis of Docking Results and Scoring functions
  ☆21Feb 7, 2026Updated last week
• Zuttergutao / GMXAnalysis

  View on GitHub
  For the purpose of post progressing of MD carried by gromacs
  ☆23Jul 2, 2025Updated 7 months ago
• inpacdb / POAP

  View on GitHub
  Parallelized Open Babel & Autodock suite Pipeline
  ☆24Mar 15, 2018Updated 7 years ago
• quantaosun / NAMD-MD

  View on GitHub
  Open Source, Prepare a molecular dynamic simulation from scratch without installing local VMD, use LigParGen for topology, it is one of t…
  ☆13Jul 3, 2023Updated 2 years ago
• smog-server / OpenSMOG

  View on GitHub
  OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.
  ☆12Feb 6, 2026Updated last week
• JingHuangLab / openmm_deepmd_plugin

  View on GitHub
  ☆24Jun 16, 2025Updated 7 months ago
• CompBiochBiophLab / sbm-openmm

  View on GitHub
  Python library to run structure based model (SBM) simulations using the OpenMM toolkit
  ☆23Jan 16, 2026Updated 3 weeks ago
• GMPavanLab / SwarmCGM

  View on GitHub
  Optimization tool for calibrating coarse-grained force fields of lipids, relying on the simultaneous usage of reference AA trajectories (…
  ☆10Jun 6, 2023Updated 2 years ago
• Martini-Force-Field-Initiative / OLIVES

  View on GitHub
  Algorithm for identifying hydrogen bond networks in CG proteins to implement Go-like Martini 3 models
  ☆15Oct 25, 2024Updated last year
• Metaphorme / AutoDock-Vina-Docker

  View on GitHub
  Package AutoDock Vina, ADFR suite, Meeko, MGLTools into Docker Image.
  ☆14Jan 17, 2025Updated last year
• quantaosun / Pymol_Script

  View on GitHub
  A python script for PyMol to make protein-ligand interaction images.
  ☆17Apr 1, 2025Updated 10 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin

  View on GitHub
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Apr 27, 2023Updated 2 years ago
• ludovicchaput / FastTargetPred

  View on GitHub
  Target prediction
  ☆13May 8, 2020Updated 5 years ago
• ljmartin / mmpbsa_from_openmm

  View on GitHub
  example demonstrating a free energy estimation starting from OFF and OpenMM
  ☆12Oct 21, 2020Updated 5 years ago
• cryoFIT / cryo_fit

  View on GitHub
  cryo_fit1 source codes, test files, live at .../phenix-xxxx/modules
  ☆11Mar 25, 2022Updated 3 years ago
• craabreu / openmm_rigidbody_plugin

  View on GitHub
  Rigid Body Dynamics with OpenMM
  ☆12May 29, 2018Updated 7 years ago
• quantaosun / NAMD-FEP

  View on GitHub
  Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…
  ☆28Nov 2, 2025Updated 3 months ago
• conda-forge / ambertools-feedstock

  View on GitHub
  A conda-smithy repository for ambertools.
  ☆11Feb 26, 2025Updated 11 months ago
• davidkastner / pyQMMM

  View on GitHub
  Collection of tools for running MD, QM, and QM/MM calculations
  ☆20Sep 27, 2025Updated 4 months ago
• pandegroup / vs-utils

  View on GitHub
  Virtual screening and cheminformatics utilities
  ☆14Jan 20, 2016Updated 10 years ago
• PatWalters / rapids_cheminformatics

  View on GitHub
  Some demos using Nvidia RAPIDS for Cheminformatics
  ☆13Aug 17, 2020Updated 5 years ago
• bigchem / online-chem

  View on GitHub
  Generation of new putative Mdmx inhibitors from scratch based on Recurrent Neural Networks and molecular docking.
  ☆10Jun 27, 2019Updated 6 years ago
• cbouy / DashMD

  View on GitHub
  Real time monitoring and visualization of Amber MD simulations
  ☆16Feb 6, 2020Updated 6 years ago
• xchem / fragalysis-api

  View on GitHub
  A python API for fragalysis (fragalysis.diamond.ac.uk)
  ☆13May 22, 2023Updated 2 years ago
• maclandrol / smexplainer

  View on GitHub
  Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)
  ☆17Oct 4, 2021Updated 4 years ago
• duartegroup / resources

  View on GitHub
  References, presentations and other resources
  ☆15Oct 31, 2023Updated 2 years ago
• choderalab / kinase-metadynamics

  View on GitHub
  To run metadynamics simulations using openMM (based on Peter Eastman's script)
  ☆13Mar 18, 2019Updated 6 years ago
• tdudgeon / simple-simulate-complex

  View on GitHub
  Simple protein-ligand complex simulation with OpenMM
  ☆91Sep 6, 2023Updated 2 years ago
• npschafer / openawsem

  View on GitHub
  An implementation of the AWSEM coarse-grained protein folding forcefield in OpenMM
  ☆38May 28, 2025Updated 8 months ago
• UCL-CCS / TIES_MD

  View on GitHub
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆34Dec 10, 2023Updated 2 years ago
• Xundrug / MolTaut

  View on GitHub
  MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water
  ☆19Feb 1, 2023Updated 3 years ago
• maabuu / posebusters_em

  View on GitHub
  Energy minimization post-processing used in PoseBusters
  ☆14Apr 4, 2025Updated 10 months ago
• dlukauskis / funnel_maker

  View on GitHub
  Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.
  ☆15Jan 3, 2026Updated last month
• JecaTosovic / WaterNetworkAnalysis

  View on GitHub
  Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis
  ☆18Updated this week
• ci-lab-cz / pharmd

  View on GitHub
  MD pharmacophores and virtual screening
  ☆34Dec 15, 2023Updated 2 years ago
• VirtualFlow / VFTools

  View on GitHub
  ☆32Jan 27, 2024Updated 2 years ago
• insilichem / tangram

  View on GitHub
  A collection of molecular modelling tools for UCSF Chimera
  ☆17Mar 26, 2019Updated 6 years ago
• reymond-group / PeptideDesignGA

  View on GitHub
  ☆17Dec 13, 2020Updated 5 years ago