Introduce moléculas en nanotubos de carbono, ¡y hazlas bailar! Aquí os dejo un pequeño tutorial para introduciros en la química computacional y poder realizar vuestras simulaciones en vuestro portatil de una manera sencilla. Como require un poco de configuración previa, con este tutorial espero poder eliminar esa barrera de entrada.
In recent years, computational chemistry has become an increasingly powerful tool for exploring the properties of materials at the molecular level. However, these techniques can often be challenging to implement, requiring specialized software and expertise in computational methods. In this blog post, I’ll show you how to run quantum mechanical simulations of single-walled carbon nanotubes …
List of free and open source software, and resources for Computational Chemistry and Materials Science. These codes can run from a regular laptop to the most expensive HPC cluster in the world. These tools are really powerful and versatile, but also have an entry barrier, not very difficult to overcome though with a bit of effort, so whether you’re a seasoned computational chemist or just starting out in the field, you’re sure to find something here that will pique your interest.
The idea is to work on a remote server, using the Python virtual environments installed there, but as snappy as if you were working in your local machine; very convenient specially when your workflow requires graphic visualization, your local machine does not have the required resources, or you simply want to have everything in one place and work from anywhere.