erik-menke / AnalyticalProjectsLinks
A series of jupyter notebooks to help chemistry students learn python for analytical chemistry
☆49Updated 3 years ago
Alternatives and similar repositories for AnalyticalProjects
Users that are interested in AnalyticalProjects are comparing it to the libraries listed below
Sorting:
- ☆107Updated 3 years ago
- An open-source, online textbook introducing Python programming to chemistry students☆26Updated 4 years ago
- Quantum Chemistry Web Platform☆71Updated last month
- Hands-on workshop showing good software development practices to create a Python package.☆42Updated last month
- Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks…☆282Updated 2 weeks ago
- Python Data and Scripting course for computational chemists☆86Updated last year
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- eChem: Jupyter book on theoretical chemistry☆107Updated 2 months ago
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆114Updated last month
- 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
- Molecular size calculation based on ellipsoid fitting over N conformers☆16Updated 3 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆149Updated last week
- Python code for learning Molecular Dynamics simulations☆53Updated 4 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆37Updated last year
- Python Library for Automating Molecular Simulations☆85Updated this week
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- Best Practices article intended for LiveCoMS☆42Updated 5 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 10 months ago
- ☆61Updated 2 months ago
- Parallel algorithms for MDAnalysis☆31Updated last year
- Physical validation of molecular simulations☆56Updated 2 months ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- ☆71Updated 9 months ago
- A Python package for calculating molecular features☆179Updated 2 weeks ago
- An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation☆25Updated 3 years ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆115Updated 6 years ago