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:
- MLP training for molecular systems☆49Updated this week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 10 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 2 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 5 months ago
- code for single-ended and double-ended molecular GSM☆61Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated 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
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Molecular simulation toolkit☆16Updated 2 months ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 5 years ago
- ☆28Updated 3 years ago
- ☆10Updated 5 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Gromacs Topology Files for common Ionic Liquids☆21Updated 8 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆20Updated last month
- Quick Reaction Coordinate using Python☆39Updated last year
- Depiction of Potential Energy Surfaces☆15Updated 9 months ago
- ☆26Updated 2 weeks ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Automated calculation of cavity in molecular cages☆21Updated 4 months ago
- ☆47Updated 3 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆19Updated 2 weeks ago
- A fully featured ASE calculator for xTB☆21Updated 9 months ago
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 2 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆14Updated 6 months ago
- Fast continuum solvation based on domain decomposition☆23Updated last month