Intro to MolSSI’s SEAMM: Install and Quick Calculations ,Visualize, Design, and Run Computational Chemistry Calculations for Many Users without Needing to Know the Software.
Course Description
Learn about the Simulation Environment for Atomistic and Molecular Modeling, or SEAMM, from the Molecular Sciences Software Institute (MolSSI). This software can enable quick and straightforward design and execution of computational molecular science calculations in classical molecular dynamics, quantum chemistry, and semi-empirical methods. No knowledge of the nuances or details of any of these domains is required to run and interpret calculations in any of them.
SEAMM provides a platform to allow multiple users to design, share, cite, and execute complex computations and workflows through a powerful web frontend which can be used just as easily by one person as it can one hundred.
This first course will walk you through how to install SEAMM and manage its two primary interfaces: the Installer and the Flowchart creator. The installer provides a self-contained program to manage all possible SEAMM addons and launch the web server and the back end compute servers from a simple button press. Even running on a local machine for yourself, these processes are generated for you with no web development knowledge needed. The course also walks through a simple calculation for an argon fluid NPT calculation from no starting information to a full simulation with time dependent physical properties and statistical correlation analysis in 4 steps, each of which requires zero knowledge of any of the underlying systems and only high-order understanding of the inputs and outputs.
This is Part 1 of a multi-part lesson series on computational fluid dynamics calculation generation at an atomistic level.
Like this content? Check out our other courses here on Udemy:
- Introduction to Quantum Chemistry Simulations
- CMake
- Cookiecutter for Generating Computational Molecular Sciences Python Codes
Who this course is for:
- Chemistry Industrial Professionals looking to perform computational chemistry without knowing all the programs
- Graduate students looking to expand their computational chemistry knowledge
- Quantum chemists who what to run classical simulations and calculations
- Classical simulation chemists who want to run quantum calculations
- Research groups who want to coordinate their compute jobs in a central location
