Machine learning for molecular dynamics
☆13Jan 9, 2025Updated last year
Alternatives and similar repositories for mdlearn
Users that are interested in mdlearn are comparing it to the libraries listed below
Sorting:
- DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations☆20Aug 20, 2024Updated last year
- Notebooks for NYU Statistical Mechanics☆20Jul 6, 2023Updated 2 years ago
- Weighted Ensemble Data Analysis and Plotting☆26Dec 11, 2025Updated 2 months ago
- Advanced tutorials for WESTPA 2.0☆15Updated this week
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Jan 26, 2024Updated 2 years ago
- A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling metho…☆22Sep 26, 2024Updated last year
- Build coarse-grained mapping for molecules from a web-GUI☆18Sep 10, 2021Updated 4 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆43Nov 25, 2025Updated 3 months ago
- ☆13Jun 11, 2024Updated last year
- Python package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package f…☆21Feb 2, 2026Updated 3 weeks ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆19Sep 2, 2022Updated 3 years ago
- Multiscale Simulation Tool for Backmapping☆22Feb 7, 2026Updated 3 weeks ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆32Updated this week
- Introduction to Scientific Visualization with Blender course☆19Nov 21, 2025Updated 3 months ago
- Main repository for METAGUI3☆20Jun 19, 2021Updated 4 years ago
- Learning Molecular Dynamics with Simple Language Model built upon Long Short-Term Memory Neural Network☆44Jun 23, 2022Updated 3 years ago
- TS2CG version 2☆26Updated this week
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆24Jul 21, 2024Updated last year
- C++ Accelerated Python Diffusion Maps Library☆23Aug 28, 2018Updated 7 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
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆25Oct 27, 2023Updated 2 years ago
- A python module to plot secondary structure schemes☆25Updated this week
- Density based object completion over PBC.☆30Dec 10, 2024Updated last year
- Temperature generator for Replica Exchange MD simulations☆29Dec 14, 2022Updated 3 years ago
- Get access to our MD data files.☆31Nov 22, 2023Updated 2 years ago
- MDAnalysis tool to calculate membrane curvature.☆35Jul 25, 2025Updated 7 months ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆27Mar 22, 2022Updated 3 years ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 3 months ago
- Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)☆33Jul 17, 2024Updated last year
- GLASS: GNN with Labeling Tricks for Subgraph Representation Learning☆31Dec 10, 2022Updated 3 years ago
- DPPIN: A Biological Repository of Dynamic Protein-Protein Interaction Network Data, IEEE BigData 2022☆32Feb 13, 2023Updated 3 years ago
- Web platform for the design of DES solvents☆16Aug 16, 2023Updated 2 years ago
- Official repo of the Biomeccanica Multiscala course (prof. Marco A. Deriu) - Master Degree in Biomedical engineering, Politecnico di Tori…☆12Jan 2, 2025Updated last year
- Home of the public Martini 3 lipid parameters☆19Sep 29, 2025Updated 5 months ago
- Grid Generation☆11Mar 7, 2024Updated last year
- VMD Plugin and associated scripts to build lignin structures from topological specifications☆17Jul 17, 2025Updated 7 months ago
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 3 months ago
- High throughput workflows and automation for HPC☆82Jun 23, 2025Updated 8 months ago
- Fast, flexible tools to simplify scientific Python☆39Feb 20, 2026Updated last week