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…Jul 30, 2022Jul 30, 2022
Shoubhik R MaitiinCodeXFixing Intel compiler’s unfair CPU dispatcher (Part 2/2)Testing the effect of patch on performanceJun 5, 20221Jun 5, 20221
Shoubhik R MaitiinCodeXFixing Intel compiler’s unfair CPU dispatcher (Part 1/2)A simple patch that improves performance on AMD processorsJun 5, 2022Jun 5, 2022
Shoubhik R MaitiinCodeXRunning open-source software on Windows7 tips for porting a Linux-targeted source code to WindowsJul 28, 20211Jul 28, 20211
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…Jul 19, 20214Jul 19, 20214
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…Jun 17, 2021Jun 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…Nov 30, 2020Nov 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…Nov 24, 20201Nov 24, 20201
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…Nov 20, 2020Nov 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…Nov 16, 2020Nov 16, 2020
