Scrapping google scholar
Published:
A script for scapping google scholar using python.
Blog posts
2024
GROMACS-2-runMD
Published:
In this blog post, I will introduce my second study note on using GROMACS package – running protein MD. The purpose of this post is to provide a concise example of the key steps and functions involved in setting up and running MD simulations for proteins. For a more comprehensive guide, I highly recommend referring to the tutorials available at mdtutorials.
GROMACS-1-installation
Published:
Short tutorial/note on how to install gromacs on HPC
Quickguide on NMR calculation
Published:
This document introduces a fundamental workflow for performing NMR calculations on small organic molecules. It aims to help experimentalists or newcomers to computational chemistry quickly gain hands-on experience with NMR calculations. For a more detailed and comprehensive content, please refer to this chapter of computational NMR.
Polyrate&Gaussrate Helper
Published:
Polyrate and Gaussrate are powerful computational chemistry tools for studying reaction kinetics and transition states. This document serves as a guide for installing, setting up, and using these software packages on high-performance computing (HPC) platforms, specifically the XSEDE expanse platform.