Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations
☆32May 6, 2024Updated last year
Alternatives and similar repositories for OpenMM-MD
Users that are interested in OpenMM-MD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- pKa estimates for proteins using an ensemble approach☆29Jul 11, 2025Updated 9 months ago
- The OpenMM Cookbook and Tutorials☆56Feb 11, 2026Updated 2 months ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 8 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Feb 20, 2026Updated last month
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Adaptive landscape flattening scripts for MSLD☆17Mar 10, 2026Updated last month
- ☆64Dec 10, 2025Updated 4 months ago
- ☆13Jul 11, 2017Updated 8 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…☆33Jun 3, 2025Updated 10 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Jan 23, 2024Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆45Oct 2, 2025Updated 6 months ago
- ☆24Mar 9, 2026Updated last month
- Python version of the modified Seminario method code☆17Nov 15, 2020Updated 5 years ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆53May 30, 2025Updated 10 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Molecular simulation toolkit☆20Sep 17, 2025Updated 6 months ago
- A fork of Autodock Vina for DeltaVina scoring function☆10Nov 7, 2016Updated 9 years ago
- An application for configuring and running simulations with OpenMM☆79Oct 30, 2025Updated 5 months ago
- Comparison benchmarks between public force fields and Open Force Field Initiative force fields☆10Nov 2, 2022Updated 3 years ago
- ☆12Jul 3, 2021Updated 4 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆115Feb 9, 2026Updated 2 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆166Updated this week
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆65Mar 31, 2026Updated last week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆28Feb 27, 2026Updated last month
- Set up relative free energy calculations using a common scaffold☆24Aug 19, 2025Updated 7 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆201Jul 6, 2023Updated 2 years ago
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- Python Modeling Interface☆14Mar 31, 2026Updated last week
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- An example of how to write a plugin for OpenMM☆31Jan 25, 2024Updated 2 years ago
- Experiments with expanded ensembles to explore chemical space☆200Oct 28, 2025Updated 5 months ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆20Oct 31, 2019Updated 6 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆106Jul 5, 2024Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- psi4+RDKit☆106May 13, 2025Updated 10 months ago
- DeltaVina scoring function☆42Apr 7, 2017Updated 9 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆35Jun 18, 2025Updated 9 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆25Jul 19, 2021Updated 4 years ago