Ianiusha / Uselfuls_ScriptsLinks
python scripts useful to users of computational chemistry software
☆42Updated 3 years ago
Alternatives and similar repositories for Uselfuls_Scripts
Users that are interested in Uselfuls_Scripts are comparing it to the libraries listed below
Sorting:
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆62Updated 10 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆82Updated 2 weeks ago
- ☆30Updated 2 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆22Updated last year
- ☆35Updated 2 months ago
- code for single-ended and double-ended molecular GSM☆58Updated last month
- A collection of tools for the help with Gaussian 16.☆30Updated 5 years ago
- A Python code to quickly derive ab initio parameterized force fields.☆43Updated last year
- VMD plugin for manipulating topology information☆37Updated last month
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆51Updated this week
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 6 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- Force field for ionic liquids☆65Updated last month
- Deep eutectic solvent force field parameters (OPLS-DES)☆14Updated 2 years ago
- Gromacs to Lammps simulation converter☆80Updated last year
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆147Updated 10 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 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
- ☆44Updated 5 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated last week
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated 11 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆69Updated this week
- ☆69Updated 6 months ago
- Thermal and photochemical reaction path optimization and discovery☆65Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 9 months ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago