computational chemistry, physics, biology, drug design, and materials science
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 …
In a nutshell, in silico means “using computer simulations and models to research complicated biological, chemical, and physical systems.” In silico methods are employed in a variety of fields, such as drug design, environmental research, and chemical processes. They offer a low-cost and versatile tool for studying and comprehending complex systems, ranging from individual molecules …
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 »
If you are interested in learning computational chemistry, you cannot ignore the Hartree-Fock theory. Although researchers rarely use the Hartree Fock method directly in their studies nowadays, it is the cornerstone for almost all electronic structure methods. The Hartree Fock method is the practical approach to solving quantum mechanics problems, and when it comes to …
Molecular Dynamics (MD) simulation is one of the most effective computational tools and has numerous applications in physics, chemistry, biochemistry, and materials science. However, the proper employing of MD without understanding its theoretical backgrounds is arduous, if not impossible. This article explains some of the most essential molecular dynamics simulation concepts in a nutshell and …
Getting Started With Molecular Dynamics Simulation Read More »