AmYingLi / GA4AMOEBALinks
Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form
☆12Updated 7 years ago
Alternatives and similar repositories for GA4AMOEBA
Users that are interested in GA4AMOEBA are comparing it to the libraries listed below
Sorting:
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated this week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated 7 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- code for single-ended and double-ended molecular GSM☆63Updated 2 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 10 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆21Updated last month
- Yet Another extended Hueckel Molecular Orbital Package☆26Updated 6 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- MLP training for molecular systems☆54Updated 3 weeks ago
- A fully featured ASE calculator for xTB☆21Updated 11 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆75Updated 2 weeks ago
- ☆23Updated 2 years ago
- ☆10Updated 5 years ago
- ☆30Updated 2 years ago
- Molecular simulation toolkit☆18Updated 3 weeks ago
- ☆26Updated this week
- Quick Reaction Coordinate using Python☆39Updated last year
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆57Updated last week
- ☆28Updated 3 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- Bottom-up Open-source Coarse-graining Software☆20Updated last year
- Fast estimation of ion-pairing for screening electrolytes☆11Updated 3 years ago
- ☆16Updated 3 years ago
- ☆61Updated 3 months ago