Python library to run structure based model (SBM) simulations using the OpenMM toolkit
☆23Jan 16, 2026Updated 2 months ago
Alternatives and similar repositories for sbm-openmm
Users that are interested in sbm-openmm are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 7 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Feb 20, 2026Updated last month
- Rigid Body Dynamics with OpenMM☆12May 29, 2018Updated 7 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- The MDAnalysis Toolkits Registry☆19Mar 29, 2026Updated last week
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- a Python program for running QM/MM simulations using Q-Chem and OpenMM☆16Apr 24, 2022Updated 3 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- Useful Collective Variables for OpenMM☆17May 9, 2024Updated last year
- MD DaVis: A python package to analyze molecular dynamics trajectories of proteins☆17Feb 17, 2025Updated last year
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆28Apr 6, 2022Updated 4 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM☆18Jan 12, 2026Updated 2 months ago
- OpenMM tutorial for the MSBS course☆188Mar 19, 2026Updated 3 weeks ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- OpenMM implementation of MOFF, MRG-CG, and HPS models.☆37Mar 31, 2026Updated last week
- Generate PEG topology for GROMACS and LAMMPS☆25Aug 19, 2024Updated last year
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆28May 2, 2020Updated 5 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- The OpenMM Cookbook and Tutorials☆56Feb 11, 2026Updated last month
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Aug 20, 2025Updated 7 months ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- ☆18Dec 2, 2024Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 4 years ago
- A collections of scripts for working molecular dynamics simulations☆45Feb 6, 2026Updated 2 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Dec 16, 2022Updated 3 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆13Feb 20, 2023Updated 3 years ago
- A Python toolkit for the analyis of lipid membrane simulations☆34Oct 24, 2025Updated 5 months ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆165Apr 1, 2026Updated last week
- 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.
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 11 years ago
- Subplex Optimization Algorithm☆11Mar 23, 2026Updated 2 weeks ago
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated 2 months ago
- An implementation of the AWSEM coarse-grained protein folding forcefield in OpenMM☆38May 28, 2025Updated 10 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Apr 21, 2025Updated 11 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆65Mar 31, 2026Updated last week
- ☆64Dec 10, 2025Updated 3 months ago