Python library to run structure based model (SBM) simulations using the OpenMM toolkit
☆25Jan 16, 2026Updated 9 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:
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 6 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆13Oct 13, 2026Updated 2 weeks ago
- Rigid Body Dynamics with OpenMM☆13May 29, 2018Updated 8 years ago
- Paper for release☆11Sep 24, 2021Updated 5 years ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 8 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- SOURSOP is an analysis suite for molecular simulations of intrinsically disordered proteins☆12Oct 1, 2026Updated 3 weeks ago
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- Gaussian accelerated Molecular Dynamics in OpenMM☆10Jan 7, 2025Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆29Apr 6, 2022Updated 4 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆29May 2, 2020Updated 6 years ago
- a Python program for running QM/MM simulations using Q-Chem and OpenMM☆16Apr 24, 2022Updated 4 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- The MDAnalysis Toolkits Registry☆19Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 4 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 9 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆41Apr 7, 2022Updated 4 years ago
- MD DaVis: A python package to analyze molecular dynamics trajectories of proteins☆17Jul 21, 2026Updated 3 months ago
- OpenMM tutorial for the course "Foundations and Applications of Molecular Dynamics"☆200Updated this week
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Jan 12, 2021Updated 5 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32May 6, 2024Updated 2 years ago
- Useful Collective Variables for OpenMM☆23Oct 21, 2026Updated last week
- Simple protein-ligand complex simulation with OpenMM☆95Sep 6, 2023Updated 3 years 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.
- ☆13Jul 14, 2025Updated last year
- An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM☆19Updated this week
- The OpenMM Cookbook and Tutorials☆62Sep 18, 2026Updated last month
- Tutorials and examples for nicer animations (movies) and images in PyMOL.☆21Oct 6, 2026Updated 3 weeks ago
- A CDK-based library for generating Scaffold Trees and Scaffold Networks☆13Oct 26, 2023Updated 3 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 3 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- Generate PEG topology for GROMACS and LAMMPS☆26Oct 16, 2026Updated last week
- ☆51Sep 5, 2024Updated 2 years 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.
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 5 years ago
- ☆68Dec 10, 2025Updated 10 months ago
- A python framework to run adaptive Markov state model (MSM) simulation on HPC resources☆17Aug 1, 2025Updated last year
- Visual Molecular Dynamics in Docker Container☆12Jan 1, 2015Updated 11 years ago
- OpenMM implementation of MOFF, MRG-CG, and HPS models.☆46Sep 29, 2026Updated last month
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆46Jul 23, 2023Updated 3 years ago