Python library for adaptive QM/MM methods
☆29Feb 10, 2020Updated 6 years ago
Alternatives and similar repositories for janus
Users that are interested in janus are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆76Jul 17, 2026Updated 3 weeks ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆126Updated this week
- Constant pH simulation with OpenMM☆20Mar 10, 2026Updated 5 months ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Getting started docs, examples, tutorials, and use cases.☆12Jun 15, 2021Updated 5 years ago
- ☆15Jan 7, 2026Updated 7 months ago
- An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics☆18Sep 11, 2022Updated 3 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆47May 3, 2021Updated 5 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆68Apr 11, 2022Updated 4 years ago
- Jupyter notebook for an introduction to atomic-scale machine learning class☆18Nov 14, 2023Updated 2 years ago
- Reinforcement learning environments for drug discovery☆19Aug 23, 2024Updated last year
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Oct 11, 2021Updated 4 years ago
- A research-grade quantum chemistry program written in Julia☆68Apr 7, 2021Updated 5 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.
- Polarisable force field for ionic liquids☆19Apr 16, 2026Updated 3 months ago
- ☆11Sep 2, 2024Updated last year
- Robust and stable clustering of molecular dynamics simulation trajectories.☆20Sep 2, 2022Updated 3 years ago
- Quantum Chemistry Course @ BNU2021☆23Sep 22, 2022Updated 3 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Nov 13, 2022Updated 3 years ago
- Molecular visualization for MDAnalysis with MolecularNodes in Blender☆21Mar 30, 2025Updated last year
- QM/MM Study Group☆15Jan 22, 2019Updated 7 years ago
- MolSSI Integral Reference Project☆30Feb 27, 2021Updated 5 years ago
- Implementation of the EMUS algorithm for recombining multiple biased data sources in python☆14Mar 9, 2024Updated 2 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.
- Computation of the drug-target relative residence times from RAMD simulations☆23Aug 29, 2024Updated last year
- NAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms☆16Sep 14, 2018Updated 7 years ago
- Thompson Sampling☆81May 7, 2025Updated last year
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆28Jun 8, 2024Updated 2 years ago
- Weighted Ensemble simulation framework in Python☆61Jun 1, 2026Updated 2 months ago
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Jan 26, 2024Updated 2 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25May 21, 2026Updated 2 months ago
- Hückel model + JAX☆14Oct 13, 2022Updated 3 years ago
- ☆45Mar 18, 2022Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- MRH's research code☆30Updated this week
- ☆25Feb 28, 2023Updated 3 years ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆460Dec 15, 2025Updated 7 months ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- blend molecules!☆44Oct 13, 2025Updated 9 months ago
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- ☆28Jan 9, 2024Updated 2 years ago