AmYingLi / GA4AMOEBALinks
Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form
☆12Updated 6 years ago
Alternatives and similar repositories for GA4AMOEBA
Users that are interested in GA4AMOEBA are comparing it to the libraries listed below
Sorting:
- Gromacs Topology Files for common Ionic Liquids☆21Updated 7 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- Molecular simulation toolkit☆15Updated last month
- QM/MM Study Group☆14Updated 6 years ago
- ☆27Updated 3 years ago
- MLP training for molecular systems☆49Updated this week
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated 2 months ago
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- Gromacs topology template generator☆15Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 2 years ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 10 months ago
- ☆17Updated 2 months ago
- code for ZStruct-2☆14Updated 9 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆39Updated 10 months ago
- This is the repository corresponding to the TS-tools project.☆23Updated 2 months ago
- ☆17Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- ☆10Updated 5 years ago
- NN PES for reactions.☆11Updated 3 years ago
- ☆29Updated 2 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- Machine learning interatomic potential for condensed-phase reactive chemistry☆19Updated last year