mlund / faunusLinks
A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
☆72Updated this week
Alternatives and similar repositories for faunus
Users that are interested in faunus are comparing it to the libraries listed below
Sorting:
- Software Suite for Advanced General Ensemble Simulations☆87Updated 2 years ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆41Updated 2 years ago
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆33Updated 2 years ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- a python package for the interfacial analysis of molecular simulations☆87Updated last week
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated last year
- The source of the votca-csg and xtp packages☆48Updated last week
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆76Updated 3 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆128Updated last week
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆82Updated 2 weeks ago
- Tight Binding Machine Learning Toolkit☆38Updated 3 weeks ago
- VMD plugin for manipulating topology information☆36Updated this week
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆89Updated 7 months ago
- Many-body dispersion library☆54Updated 8 months ago
- An open source Python framework for transition interface and path sampling calculations.☆110Updated 3 weeks ago
- ☆44Updated last week
- ERKALE -- HF/DFT from Hel☆50Updated 3 weeks ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 2 weeks ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆53Updated last year
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆42Updated 2 months ago
- Tinker: Software Tools for Molecular Design☆141Updated 2 weeks ago
- ARC - Automatic Rate Calculator☆45Updated last week
- ☆58Updated last month
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆113Updated 2 weeks ago
- Library first implementation of the D3 dispersion correction☆66Updated last month
- MolSSI Integral Reference Project☆25Updated 4 years ago
- Molecular structure optimizer☆118Updated 2 years ago
- Python code for learning Molecular Dynamics simulations☆53Updated 4 years ago