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☆11Aug 30, 2023Updated 2 years ago
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆25Jun 8, 2024Updated last year
- A modern C++ library for high-performance configuration interaction methods☆20Updated this week
- Supernova's MM-PBSA binding free energy calculation tool.☆12Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- A simple cube file viewer based on pythreejs☆25Apr 15, 2026Updated 2 weeks ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆24Oct 18, 2019Updated 6 years ago
- code and source data for de novo design of Kemp elimination paper☆25Sep 18, 2025Updated 7 months ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Build coarse-grained mapping for molecules from a web-GUI☆18Sep 10, 2021Updated 4 years ago
- Xlink is a Python script that uses Gromacs to automatically perfom simulation crosslinking and generate atomistic model of aromatic polya…☆16Jul 8, 2023Updated 2 years ago
- ☆29Aug 14, 2022Updated 3 years ago
- 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☆68Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆21Updated this week
- Materials from the 2023 RDKit UGM☆34Jan 16, 2024Updated 2 years ago
- 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
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- MolSSI Integral Reference Project☆29Feb 27, 2021Updated 5 years ago
- Computation of the drug-target relative residence times from RAMD simulations☆21Aug 29, 2024Updated last year
- MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral ang…☆29Apr 26, 2026Updated last week
- Accepted JOSE papers☆12Apr 18, 2026Updated 2 weeks ago
- Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.☆17Apr 7, 2026Updated 3 weeks 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.
- A Python library for constructing polymer topologies and coordinates☆19Sep 23, 2025Updated 7 months ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆19Sep 2, 2022Updated 3 years ago
- Ab initio quantum chemistry in Rust from scratch☆16Apr 21, 2026Updated last week
- A molecular integral code generator☆12Feb 7, 2016Updated 10 years ago
- Discontinuous Molecular Dynamics (DMD) Simulation Package☆15Mar 21, 2022Updated 4 years ago
- ☆14Feb 20, 2025Updated last year
- DOSY processing☆10Mar 11, 2022Updated 4 years ago
- ☆12Jul 22, 2025Updated 9 months ago
- Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-co…☆21Jun 27, 2024Updated last year
- 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.
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆19Mar 24, 2026Updated last month
- Program Package for Sampling, Training and Applying ML-based Potential models☆12Updated this week
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 8 years ago
- Yasara Plugin for QM calculations☆14May 9, 2024Updated last year
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆29Jan 21, 2026Updated 3 months ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 6 years ago
- A Python package for wave function-based quantum embedding☆40Apr 7, 2026Updated 3 weeks ago