lvpp / pysacLinks
Pairwise interaction segment activity coefficients, reference implementation in Python
☆16Updated last year
Alternatives and similar repositories for pysac
Users that are interested in pysac are comparing it to the libraries listed below
Sorting:
- ☆16Updated 2 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- Tools for ThermoML parsing☆20Updated 3 years ago
- Fast continuum solvation based on domain decomposition☆23Updated last month
- Python wrapper for packmol molecule packing program☆11Updated 9 years ago
- Gromacs topology template generator☆15Updated 3 years ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 2 years ago
- OpenMM plugin for simulating electrochemical systems☆19Updated 8 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆21Updated 3 months ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- ☆68Updated this week
- LVPP sigma-profile database + COSMO-SAC parametrizations☆63Updated this week
- ☆26Updated this week
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆16Updated 2 months ago
- A Benchmark Implementation of COSMO-SAC☆62Updated 3 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 9 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆29Updated 9 months ago
- The future of Packmol☆34Updated 3 weeks ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆12Updated 9 years ago
- ☆22Updated 2 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated 2 months ago
- A fully featured ASE calculator for xTB☆18Updated 7 months ago
- Quick Reaction Coordinate using Python☆38Updated 11 months ago
- ☆17Updated 7 months ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆19Updated 11 months ago
- Extended conductor-like polarizable continuum solvation model☆20Updated 2 months ago
- MDAnalysis wrapper around Packmol☆31Updated 2 years ago