usnistgov / feasstLinks
The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-based simulations with Monte Carlo methods.
☆42Updated this week
Alternatives and similar repositories for feasst
Users that are interested in feasst 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☆83Updated this week
- Atomistic Manipulation Toolkit☆36Updated this week
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆34Updated 3 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated last year
- Playmol is a(nother) software for building molecular models☆19Updated 2 years ago
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆36Updated this week
- python wrappers for generating training files for the ReaxFF code☆24Updated 11 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆42Updated 4 years ago
- Library first implementation of the D3 dispersion correction☆69Updated this week
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆44Updated 2 years ago
- ☆18Updated 8 months ago
- ARC - Automatic Rate Calculator☆46Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- Python tool to manipulate Gaussian cube files☆44Updated 2 years ago
- ☆44Updated this week
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆24Updated last year
- ☆60Updated last month
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Updated 7 years ago
- python simulation interface for molecular modeling☆96Updated 3 years ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- Python library written in C++ for calculation of local atomic structural environment☆64Updated 11 months ago
- Automated reaction pathway search for gas-phase molecules☆57Updated this week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 10 months ago
- Python wrapper for packmol molecule packing program☆12Updated 9 years ago
- Computational Chemistry Input Generator☆48Updated 9 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 6 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆41Updated last year