mlund / faunusLinks
A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
☆73Updated 3 months ago
Alternatives and similar repositories for faunus
Users that are interested in faunus are comparing it to the libraries listed below
Sorting:
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆85Updated 3 weeks ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆49Updated 2 years ago
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- Library first implementation of the D3 dispersion correction☆76Updated 4 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆83Updated last year
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆35Updated 3 years ago
- Many-body dispersion library☆57Updated 2 months ago
- ERKALE -- HF/DFT from Hel☆52Updated last month
- Developer repository for the LATTE code☆46Updated 2 months ago
- The source of the votca-csg and xtp packages☆57Updated this week
- ASE density-functional tight-binding calculator☆68Updated 11 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆138Updated last week
- Molecular Dynamics in the Open☆85Updated 2 months ago
- Coarse-graining potentials from atomistic references made easy☆26Updated 4 years ago
- ARC - Automatic Rate Calculator☆47Updated last week
- Molecular structure optimizer☆128Updated 3 years ago
- helPME: an efficient library for particle mesh Ewald☆30Updated 3 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 7 months ago
- Python tool to manipulate Gaussian cube files☆49Updated 2 years ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Updated 3 years ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆125Updated 3 weeks ago
- Numerical integration grid for molecules.☆50Updated 4 months ago
- Monte Carlo and Molecular Dynamics Simulation Package☆92Updated last year
- Linear implementation of DFT calculations (CPU and GPU)☆28Updated 3 months ago
- IQmol is an open source molecular editor and visualization package☆106Updated 3 years ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated 3 weeks ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated last year
- optking: A molecular geometry optimization program☆25Updated 4 months ago
- Parallel implementation of the Effective Fragment Potential Method☆26Updated 3 months ago