computational chemistry, physics, biology, drug design, and materials science
This category includes in silico and computational chemistry tutorials.
https://youtu.be/-S1eP-iWE8c This step-by-step tutorial is designed for beginners who want to learn how to set up and run molecular dynamics (MD) simulations using GROMACS. This video will not just show the process; I will explain each step and the reasons behind it. Furthermore, I will discuss GROMACS’s input and output files. This video is part […]
Molecular Dynamics Simulation with GROMACS: A Beginner’s Tutorial Read More »
GROMACS is a popular open-source program designed explicitly for molecular dynamics simulations that explore the behaviour of complex molecular systems. It is known for its high performance and user-friendly interface, making it an excellent choice for simulating various chemical and biochemical systems, including proteins, nucleic acids, lipids, carbohydrates, and polymers.GROMACS can be installed and used
How to Install GROMACS on Windows 10 and 11 Read More »
GROMACS is a popular open-source molecular dynamics simulation software that can simulate the behaviour of complex molecular systems. GROMACS was initially developed in the early 1990s by researchers at the University of Groningen in the Netherlands, and has since been continuously updated and maintained by a large community of developers throughout the world. GROMACS is
Gaussian 16, the latest version of Gaussian software, is a state-of-the-art toolkit for electronic structure modelling. Gaussian 16 is available for a wide variety of computer systems. A suitable environment for operating Gaussian is a Linux based computer. However, many users have difficulty installing the package on a Linux machine. In this tutorial, I’ll show
How to install Gaussian 16 on Linux, ubuntu and CentOS Read More »