Shoubhik R MaitiIntroduction to Molecular Modelling: Part 10 (Absorption spectra)In this post, I will cover the prediction of electronic spectra with computational chemistry. Electronic spectra usually indicate…12 min read·Jul 30, 2022----
Shoubhik R MaitiinCodeXFixing Intel compiler’s unfair CPU dispatcher (Part 2/2)Testing the effect of patch on performance6 min read·Jun 5, 2022----
Shoubhik R MaitiinCodeXFixing Intel compiler’s unfair CPU dispatcher (Part 1/2)A simple patch that improves performance on AMD processors18 min read·Jun 5, 2022----
Shoubhik R MaitiinCodeXRunning open-source software on Windows7 tips for porting a Linux-targeted source code to Windows11 min read·Jul 28, 2021--1--1
Shoubhik R MaitiinCodeXCompiling and running GROMACS natively on WindowsI have been working for a few months on a project on molecular dynamics (MD) simulations. I was not particularly familiar with MD…13 min read·Jul 19, 2021--4--4
Shoubhik R MaitiIntroduction to Molecular Modelling: Part 9 (Partial Charges)I’m back with another part of the series of blog posts that I started last year! This is part 9, here I will cover the calculation of…7 min read·Jun 17, 2021----
Shoubhik R MaitiIntroduction to Molecular Modelling: Part 8 (Infrared Spectra)This is yet another part in my series of blogs about molecular modelling. This blog is going to be about predicting infrared spectrum of a…5 min read·Nov 30, 2020----
Shoubhik R MaitiIntroduction to Molecular Modelling: Part 7 (Basis Sets in GAMESS)This is another part of my blog series on molecular modelling. I use GAMESS for the QM calculations, and Avogadro and wxMacMolPlt as the…10 min read·Nov 24, 2020--1--1
Shoubhik R MaitiIntroduction to Molecular Modelling: Part 6 (Calculating Free Energy of Activation)This is another part of the series of blogs about molecular modelling, mainly about the actual usage of the software, rather than the…8 min read·Nov 20, 2020----
Shoubhik R MaitiIntroduction to Molecular Modelling: Part 5 (Intrinsic Reaction Coordinate)This is a part of the series of blogs on the basics of molecular modelling. The QM program GAMESS is used for the calculations. This post…7 min read·Nov 16, 2020----
