QM/MM Study Group
☆15Jan 22, 2019Updated 7 years ago
Alternatives and similar repositories for QMMM_study_group
Users that are interested in QMMM_study_group are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- moved to https://github.com/Zhaoyilunnn/qdao☆10Aug 30, 2023Updated 3 years ago
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆26Oct 18, 2019Updated 6 years ago
- A simple cube file viewer based on pythreejs☆24Apr 15, 2026Updated 5 months ago
- A modern C++ library for high-performance configuration interaction methods☆23Apr 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.
- Supernova's MM-PBSA binding free energy calculation tool.☆14Sep 29, 2026Updated 2 weeks ago
- 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
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Enhanced sampling in the representation space of atomistic neural networks.☆17Oct 5, 2026Updated last week
- A module for simulating chemical and physical systems using a Variational Quantum Eigensolver (VQE) enhanced by Entanglement Forging.☆33Mar 7, 2024Updated 2 years ago
- A repository containing the build steps for the ccpbiosim workshop on QM/MM☆70Updated this week
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated 2 years ago
- Materials from the 2023 RDKit UGM☆34Jan 16, 2024Updated 2 years ago
- ☆21Feb 6, 2017Updated 9 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.
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆21Jan 20, 2025Updated last year
- MolSSI Integral Reference Project☆30Feb 27, 2021Updated 5 years ago
- A molecular integral code generator☆12Feb 7, 2016Updated 10 years ago
- ☆33Nov 10, 2023Updated 2 years ago
- Accepted JOSE papers☆13Sep 22, 2026Updated 3 weeks ago
- Discontinuous Molecular Dynamics (DMD) Simulation Package☆16Jun 8, 2026Updated 4 months ago
- Yasara Plugin for QM calculations☆15Updated this week
- DOSY processing☆11Mar 11, 2022Updated 4 years ago
- Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-co…☆22Jun 27, 2024Updated 2 years ago
- 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.
- Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.☆17Oct 6, 2026Updated last week
- Build coarse-grained mapping for molecules from a web-GUI☆20Sep 10, 2021Updated 5 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆20Sep 2, 2022Updated 4 years ago
- Combines FRESEAN mode analysis of a protein (based on a CG representation) with enhanced sampling using metadynamics☆17May 7, 2026Updated 5 months ago
- ☆31Aug 14, 2022Updated 4 years ago
- ☆13Jul 22, 2025Updated last year
- code and source data for de novo design of Kemp elimination paper☆26Sep 18, 2025Updated last year
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 9 years ago
- A Python package for wave function-based quantum embedding☆50Oct 1, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Program Package for Sampling, Training and Applying ML-based Potential models☆13Oct 5, 2026Updated last week
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 6 years ago
- PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems☆16Jan 20, 2022Updated 4 years ago
- ☆15Feb 20, 2025Updated last year
- Ab initio quantum chemistry in Rust from scratch☆17Updated this week
- Python library for adaptive QM/MM methods☆29Feb 10, 2020Updated 6 years ago
- Program for simulating time evolution in quantum systems using the MCTDHF method.☆17Nov 26, 2017Updated 8 years ago