Calculations on molecular, biological, and physical systems come with a common goal: determining the lowest, most stable energetic state(s), and thus the best example of the system to study computationally. To do this, the values of interest, usually energy, need to converge: i.e., after repeated changes, each result is nearly the same as the one …
Continue reading Convergence Problems – Computer Defenestration Prevention
In order to work with a lot of physical concepts across disciplines, some level of understanding must be present regarding "energy." On an instinctive level, people tend to have a foundational understanding of "energy" just by doing and observing everyday tasks; I aim to illuminate these moments and shed some further detail on what energy …
Continue reading Understanding Energy – Potential, Kinetic, and Visualization on a “Surface”
I will be discussing a useful approach to obtaining the desired output from Gaussian calculations using "grep" on Linux. Simple technique inspired by Linux knowledge and Gaussian manuals/books (see "Note 2" at bottom of post for details). For any newbie Linux users, my quoted out comments are acting as the Terminal command line and output …
Continue reading Parsing All That Output – GREP to the Rescue!!!
Len's Landing 