Chemistry
Chemistry Simulations
Chemistry Simulations
This page lists some of the simulation tools and apps relevant for chemistry,
You can view a list of all of the over 600 apps in the tools module in your nanoHUB dashboard.
nanoHUB Simulation Apps and Simulation Tool Engines
nanoHUB simulation apps have graphical user interfaces (GUIs) that make them easier to use than many traditional computational codes. nanoHUB apps provide valid default values, so that you can just click the launch button to see what the app does, and then you can return to the inputs to vary them and explore. Many apps also include examples that you can learn from.
Key benefits to running nanoHUB apps are that:
- The computational power is provided by nanoHUB. Depending on the app, these are provided by servers or supercomputer clusters.
- Apps run via a web browser, and they are OS agnostic (Mac, Windows, Linux are all OK!)
- No downloading or installation of code is involved
- You can run apps from a laptop, tablet or even a smart phone
Each free nanoHUB account comes with 10 GB of free storage space, and three app sessions can be run simultaneously. Each session can have many runs, and persist over multiple days so long as you remain active with them.
Simulation "Tool Engines" are the computational codes that are installed in nanoHUB, and that the simulation apps connect to. Simulation apps in nanoHUB are built and published by the community and can be used by people around the world. Multiple simulation apps can be built on a single tool engine, and are often customized for a specific set of problems. If you don't find a simulation app that fits your needs, you are welcome to build and publish a new one! See the Why Publish page for more information, or submit a ticket in the help system describing what you want to do, and someone will help you. You can also build an app that connects to your own supercomputer cluster allocation.
Jupyter Notebooks, Sim2Ls and MATLAB
Several versions of Jupyter notebook are available in nanoHUB, as well as new Sim2Ls for FAIR scientific workflows, and MATLAB.