Molecular mechanics systems and simulation data
☆21Jun 3, 2024Updated 2 years ago
Alternatives and similar repositories for bgmol
Users that are interested in bgmol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble☆14Jul 12, 2024Updated 2 years ago
- ☆33May 31, 2023Updated 3 years ago
- ☆14Feb 28, 2022Updated 4 years ago
- A software package to identify and locate knots in polymers☆14Nov 20, 2022Updated 3 years ago
- An efficient method for the conversion from internal to Cartesian coordinates that utilizes the platform-agnostic JAX Python library.☆21Jun 12, 2024Updated 2 years ago
- AI Agents on 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.
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Feb 4, 2022Updated 4 years ago
- SST2 implementation in openmm☆23Jul 9, 2026Updated 2 weeks ago
- Geometric super-resolution for molecular geometries☆43Jun 15, 2022Updated 4 years ago
- Denoising diffusion probabilistic models for replica exchange☆24Feb 19, 2022Updated 4 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆22Jun 6, 2024Updated 2 years ago
- To analyze fluctuations in DNA or RNA structures in molecular dynamics trajectories.☆31Apr 15, 2025Updated last year
- ☆21Aug 16, 2019Updated 6 years ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆66Aug 21, 2024Updated last year
- Flow-matching for coarse graining of miniproteins.☆20Nov 18, 2022Updated 3 years ago
- AI Agents on 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.
- Benchmark and reference set for conformational energies in peptides☆12Oct 10, 2018Updated 7 years ago
- Solv@TUM - The Solvation Free Energy Database☆14Mar 31, 2024Updated 2 years ago
- Deep Supervised Graph Partitioning Model☆14Aug 3, 2021Updated 4 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆26Jul 19, 2021Updated 5 years ago
- This module includes functions that can be used to simulate mechanochemical phenomena.☆11Nov 16, 2021Updated 4 years ago
- PyGL: statistical field theory in Python. github.com/rajeshrinet/pygl☆28May 8, 2025Updated last year
- ☆38Jan 31, 2022Updated 4 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆144Updated this week
- ☆13May 30, 2026Updated last month
- AI Agents on 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.
- An interactive structure viewer alongside its simulated diffraction pattern☆19Jul 13, 2026Updated 2 weeks ago
- Builder for molecular systems☆17Feb 3, 2026Updated 5 months ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆151Feb 12, 2025Updated last year
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)☆37Jul 17, 2024Updated 2 years ago
- Sample code from Allen & Tildesley's Computer Simulation of Liquids, 1st Ed. See https://github.com/Allen-Tildesley/examples for moderni…☆18Sep 10, 2017Updated 8 years ago
- Hamiltonian Dynamics with Non-Newtonian Momentum for Rapid Sampling☆36Nov 5, 2021Updated 4 years ago
- Stochastic Normalizing Flows☆80Dec 9, 2021Updated 4 years ago
- Advanced tutorials for WESTPA 2.0☆16Feb 27, 2026Updated 5 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A HOOMD-blue component for soft matter simulations.☆27Jul 16, 2026Updated last week
- A generic solver for Ornstein-Zernike equations from liquid state theory☆15Apr 12, 2026Updated 3 months ago
- CryoBoltz code for protein structure prediction with cryo-EM guidance. NeurIPS 2025.☆39Nov 30, 2025Updated 7 months ago
- Nudged-Elastic Band implementation in python☆25Dec 31, 2016Updated 9 years ago
- A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Bou…☆26Sep 21, 2022Updated 3 years ago
- Deep Coarse-grained Potentials via Relative Entropy Minimization☆18Feb 22, 2023Updated 3 years ago
- An easy (and fast) API for popular 3D molecular datasets!☆51May 3, 2026Updated 2 months ago