shivupa / QMMM_study_groupLinks
QM/MM Study Group
☆14Updated 6 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
Sorting:
- MLP training for molecular systems☆49Updated last week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆72Updated 2 weeks ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆73Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆97Updated this week
- ☆41Updated this week
- Automated calculation of cavity in molecular cages☆21Updated 4 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated 11 months ago
- ☆59Updated last month
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated last month
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- ☆28Updated 3 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆99Updated last year
- Machine learning interatomic potential for condensed-phase reactive chemistry☆20Updated last year
- code for single-ended and double-ended molecular GSM☆58Updated last month
- MACE-OFF23 models☆40Updated 5 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆39Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated 9 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- ☆13Updated 2 years ago
- Gromacs topology template generator☆15Updated 3 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 5 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆9Updated last year
- ☆60Updated this week
- A Python package to compute and analyze transport properties.☆13Updated 10 months ago