Isra3l / ligpargenLinks
☆78Updated last year
Alternatives and similar repositories for ligpargen
Users that are interested in ligpargen are comparing it to the libraries listed below
Sorting:
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆72Updated last year
- Martini 3 small molecule database☆68Updated 2 months ago
- AI-enhanced computational chemistry☆125Updated last month
- Gromacs to Lammps simulation converter☆86Updated 2 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆129Updated this week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆153Updated last month
- VMD plugin for manipulating topology information☆41Updated 6 months ago
- ☆92Updated 2 months ago
- A GROMACS implementation of the ClayFF force field☆40Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- 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
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 3 weeks ago
- Automatic MARTINI parametrization of small organic molecules☆71Updated 6 months ago
- code for single-ended and double-ended molecular GSM☆64Updated 2 weeks ago
- MDAnalysis wrapper around Packmol