Set of tools to generate a multi-eGO force field to perform molecular dynamics simulations
☆15Updated this week
Alternatives and similar repositories for multi-eGO
Users that are interested in multi-eGO are comparing it to the libraries listed below
Sorting:
- Home of the public Martini 3 lipid parameters☆19Sep 29, 2025Updated 5 months ago
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆10Apr 9, 2021Updated 4 years ago
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Sep 19, 2023Updated 2 years ago
- Tools for preparation and analysis of systems for molecular dynamics.☆31Dec 5, 2025Updated 2 months ago
- Jupyter book and content for "Machine Learning for Molecular Dynamics" course☆13Apr 7, 2022Updated 3 years ago
- Advanced tutorials for WESTPA 2.0☆15Updated this week
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆22Updated this week
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 10 months ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆18Feb 19, 2026Updated last week
- ☆17Sep 30, 2025Updated 5 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated 10 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆28Aug 27, 2025Updated 6 months ago
- Automated bonded parameters for Martini 3☆25Jul 20, 2025Updated 7 months ago
- TS2CG version 2☆26Updated this week
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆27Sep 19, 2025Updated 5 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆26Oct 16, 2023Updated 2 years ago
- ☆26Jan 20, 2022Updated 4 years ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆31Dec 18, 2025Updated 2 months ago
- Weighted Ensemble Data Analysis and Plotting☆26Dec 11, 2025Updated 2 months ago
- ☆29May 31, 2023Updated 2 years ago
- A python module to plot secondary structure schemes☆25Updated this week
- AbBFN2: A flexible antibody foundation model based on Bayesian Flow Networks☆37Jun 4, 2025Updated 8 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆29May 4, 2022Updated 3 years ago
- ☆27Jul 3, 2024Updated last year
- ☆21Oct 26, 2024Updated last year
- Force Fields☆68Jan 27, 2025Updated last year
- Code for deep learning guided design of dynamic proteins☆32Jul 16, 2024Updated last year
- Get access to our MD data files.☆31Nov 22, 2023Updated 2 years ago
- scripts to find PBD structures for cancer driver proteins☆31Updated this week
- This repository includes the slides and the practicals for the course of Structural Bioinformatics of the MBB/QB degrees at the Universit…☆93Jan 29, 2026Updated last month
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 3 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆35Sep 16, 2025Updated 5 months ago
- Statistical mechanics models such as random cluster models, random growth models and related processes.☆12Jan 24, 2025Updated last year
- ☆32Feb 24, 2022Updated 4 years ago
- Code for the paper "DLAB - Deep learning methods for structure-basedvirtual screening of antibodies"☆31Oct 28, 2022Updated 3 years ago
- ☆34Dec 15, 2023Updated 2 years ago
- A Python toolkit for the analyis of lipid membrane simulations☆34Oct 24, 2025Updated 4 months ago
- The Density Functional Theory for Electrolyte Solutions☆10Sep 13, 2022Updated 3 years ago