Introduction to Molecular Modelling: Part 2 (Optimization)

<p>This is the part 2 of the ongoing series of blogs, where I write about the how-to of the molecular modelling. These are focused mainly on its software side (GAMESS) instead of the theory.</p> <p>Optimization is a process is that is routine in molecular modelling. It is generally used to find stationary points where the gradient of the energy is zero. These stationary points are energy minima, maxima which you would call reactants, products, transition states etc. (Usually optimization means finding the minima, but transition state search works on the same principle)</p> <p><a href="https://shoubhikrmaiti.medium.com/introduction-to-molecular-modelling-part-2-optimization-65ff93432d8f"><strong>Learn More</strong></a></p>