An application for configuring and running simulations with OpenMM
☆81Oct 30, 2025Updated 7 months ago
Alternatives and similar repositories for openmm-setup
Users that are interested in openmm-setup are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆370Apr 27, 2026Updated last month
- OpenMM plugin to interface with PLUMED☆78Jan 15, 2026Updated 4 months ago
- ☆65Dec 10, 2025Updated 6 months ago
- The OpenMM Cookbook and Tutorials☆57Apr 28, 2026Updated last month
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆327Jan 7, 2026Updated 5 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆172May 22, 2026Updated 2 weeks ago
- Constant pH simulation with OpenMM☆20Mar 10, 2026Updated 3 months ago
- High level API for using machine learning models in OpenMM simulations☆171May 27, 2026Updated 2 weeks ago
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆216May 29, 2026Updated last week
- PDBFixer fixes problems in PDB files☆655Mar 10, 2026Updated 3 months ago
- Experiments with expanded ensembles to explore chemical space☆200Oct 28, 2025Updated 7 months ago
- Parameter/topology editor and molecular simulator☆453Apr 9, 2026Updated 2 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 4 years ago
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 7 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- The Open Free Energy toolkit☆297Updated this week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆93Jun 2, 2026Updated last week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆394Jun 2, 2026Updated last week
- An open library for the analysis of molecular dynamics trajectories☆716Jun 3, 2026Updated last week
- Simple protein-ligand complex simulation with OpenMM☆97Sep 6, 2023Updated 2 years ago
- Repository for the 2024 OpenFE industry benchmark efforts☆40Oct 3, 2025Updated 8 months ago
- ☆50Sep 5, 2024Updated last year
- Pipeline converting PDB files to docking-ready PDBQT format☆22Apr 23, 2025Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆102Jul 16, 2025Updated 10 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Cloud-based Drug Binding Structure Prediction☆48Feb 9, 2026Updated 4 months ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32May 6, 2024Updated 2 years ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Feb 7, 2025Updated last year
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,903Updated this week
- OpenMM tutorial for the MSBS course☆191Mar 19, 2026Updated 2 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆34Jun 3, 2025Updated last year
- Benchmarking code accompanying the release of `bioemu`☆63Updated this week
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 4 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Jun 12, 2023Updated 2 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆361Mar 21, 2026Updated 2 months ago
- Force fields produced by the Open Force Field Initiative☆186Updated this week
- Lab policies, training, style guides, etc.☆35May 22, 2026Updated 2 weeks ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 3 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆78Jun 3, 2026Updated last week