orlandoacevedo / ILLinks
Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
☆67Updated last year
Alternatives and similar repositories for IL
Users that are interested in IL are comparing it to the libraries listed below
Sorting:
- Gromacs to Lammps simulation converter☆84Updated last year
- Force field for ionic liquids☆67Updated 3 months ago
- code for single-ended and double-ended molecular GSM☆62Updated last month
- ☆30Updated 2 years ago
- ☆71Updated 8 months ago
- A... M... L...☆50Updated 3 years ago
- ☆48Updated 3 years ago
- A GROMACS implementation of the ClayFF force field☆36Updated 2 years ago
- AI-enhanced computational chemistry☆106Updated 3 weeks ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆56Updated last month
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆113Updated 10 months ago
- Thermal and photochemical reaction path optimization and discovery☆69Updated last year
- VMD plugin for manipulating topology information☆37Updated 3 months ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆14Updated 3 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆84Updated 2 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated last year
- Tutorials on CP2K calculations☆55Updated 3 years ago
- ☆110Updated 2 years ago
- Constant potential method in LAMMPS☆51Updated 2 years ago
- ☆45Updated 5 years ago
- ☆60Updated 4 years ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- A toolkit featured artificial intelligence × ab initio for computational chemistry research.☆73Updated last month
- ☆62Updated 9 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆101Updated last month