orlandoacevedo / ILLinks
Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
☆72Updated 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☆86Updated 2 years ago
- Force field for ionic liquids☆70Updated this week
- ☆78Updated last year
- code for single-ended and double-ended molecular GSM☆64Updated 2 weeks ago
- VMD plugin for manipulating topology information☆41Updated 6 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆96Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆123Updated 3 months ago
- Thermal and photochemical reaction path optimization and discovery☆71Updated last year
- AI-enhanced computational chemistry☆125Updated last month
- ☆30Updated 3 years ago
- ☆49Updated 3 years ago
- ☆66Updated 4 years ago
- A GROMACS implementation of the ClayFF force field☆40Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- A... M... L...☆53Updated 3 years ago
- ☆111Updated 3 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
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated 2 months ago
- Tutorials on CP2K calculations☆60Updated 4 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆40Updated 4 years ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆119Updated 4 months ago
- Python library for the construction of porous materials using topology and building blocks.☆80Updated 6 months ago
- ☆50Updated this week
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- CmuMD implementation for PLUMED2☆20Updated 2 years ago
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- ☆36Updated last month
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 3 weeks ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆95Updated this week