The GB99dms implicit solvent force field for proteins, plus scripts and data
☆27Sep 19, 2025Updated last year
Alternatives and similar repositories for GB99dms
Users that are interested in GB99dms are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 3 years ago
- ELViM is a method for visualizing the energy landscapes of biomolecules simulations.☆17Aug 18, 2025Updated last year
- Useful Collective Variables for OpenMM☆18May 9, 2024Updated 2 years ago
- An automated framework for generating optimized partial charges for molecules☆40Updated this week
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Apr 3, 2025Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆15Jul 14, 2026Updated 2 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Updated this week
- GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…☆13Feb 20, 2024Updated 2 years ago
- Force Fields☆72Jan 27, 2025Updated last year
- ☆19Aug 18, 2026Updated last month
- Tools for preparation and analysis of systems for molecular dynamics.☆32Dec 5, 2025Updated 10 months ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- Features Based Conformational Clustering of MD trajectories. See details at:☆11Aug 1, 2026Updated 2 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆23Jun 6, 2024Updated 2 years ago
- ☆16Jul 9, 2024Updated 2 years ago
- Implementation of the TintiNet architecture for Julia☆17Mar 1, 2024Updated 2 years ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆153Feb 12, 2025Updated last year
- Automated tools for submitting molecules to QCFractal☆27Updated this week
- Implementation code for the paper "Aggregating Residue-Level Protein Language Model Embeddings with Optimal Transport"☆25May 3, 2025Updated last year
- View proteins and trajectories in the terminal☆119Aug 8, 2020Updated 6 years ago
- Fast protein structure searching or your money back☆119Apr 13, 2026Updated 5 months ago
- ☆18Sep 30, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Jan 3, 2026Updated 9 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆282Apr 16, 2026Updated 5 months ago
- ☆67Dec 10, 2025Updated 9 months ago
- Generate intrinsically disordered peptide conformations via machine learning☆26May 26, 2024Updated 2 years ago
- Machine Learning tools for Coarse Graining☆34Updated this week
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Jan 26, 2024Updated 2 years ago
- OpenMM plugin to define forces with neural networks☆220Jun 24, 2026Updated 3 months ago
- Flow-matching for coarse graining of miniproteins.☆20Nov 18, 2022Updated 3 years ago
- 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.
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- ☆58Apr 1, 2025Updated last year
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆65Dec 16, 2025Updated 9 months ago
- ☆13Oct 19, 2023Updated 2 years ago
- Enhanced sampling methods for molecular dynamics simulations☆47Dec 16, 2022Updated 3 years ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Jul 26, 2023Updated 3 years ago
- Weighted Ensemble Data Analysis and Plotting☆27Jul 17, 2026Updated 2 months ago