MaginnGroup / mosdef_cassandraLinks
MoSDeF compatible wrapper for Cassandra Monte Carlo code
☆12Updated 6 months ago
Alternatives and similar repositories for mosdef_cassandra
Users that are interested in mosdef_cassandra are comparing it to the libraries listed below
Sorting:
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆46Updated last year
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆16Updated 3 months ago
- ☆58Updated 2 months ago
- ☆68Updated last week
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated 3 months ago
- Quick Reaction Coordinate using Python☆38Updated 11 months ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last month
- Sample molecular simulation workflows using a MoSDeF and community tools☆14Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆75Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 3 weeks ago
- Physical validation of molecular simulations☆56Updated last month
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆19Updated 2 weeks ago
- Flexible storage of chemical topology for molecular simulation☆59Updated last week
- Dihedral scanner with wavefront propagation☆34Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 7 months ago
- ☆20Updated 3 weeks ago
- Force field for ionic liquids☆64Updated last week
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆29Updated last week
- ☆16Updated 2 months ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- MLP training for molecular systems☆47Updated last week
- Yet Another extended Hueckel Molecular Orbital Package☆23Updated 2 months ago
- A fully featured ASE calculator for xTB☆18Updated 7 months ago
- MDAnalysis wrapper around Packmol☆31Updated 2 years ago