Unraveling the Mysteries of Matter: A Journey Through Computational Chemistry & Theoretical Insights

Category: Academic Tools

  • ORCA Input Generator

    ORCA Input Generator

    Setting up quantum chemical calculations in computational chemistry can be complex and time-consuming. I have developed ORCA Input Generator, an automation tool written in Python, specifically designed to facilitate the creation of input files for the ORCA quantum chemistry software. It can extract atomic coordinates from various file formats, including xyz, gjf, pdb, sdf, mol,…

  • Automate PDF Renaming with Python

    Introduction: Whether you’re a researcher dealing with innumerable academic papers, a student with many lecture notes, or just someone with an expansive collection of PDF files, the process of organizing your PDF files can be quite overwhelming. One common approach to keeping files organized is to rename them according to their content. In the case…

  • Build Metallocage Structures: A Step-by-Step Guide with cgbind

    Build Metallocage Structures: A Step-by-Step Guide with cgbind

    Step 1: Install cgbind on Ubuntu To begin, you need to install cgbind on your Ubuntu machine. Open the terminal and execute the following command: This command clones the cgbind repository available at https://github.com/duartegroup/cgbind.git and installs cgbind along with the necessary dependencies. Step 2: Download the Metallocage Generation Script Next, download the generate_metallocage.py script from…