New Input Generator Framework in Avogadro 2
-
Avogadro 1.x had quite a large number of input generators that came from
very humble beginnings. They were designed to be easy to write, and to give
a s...
Solar urban design using Energy3D: Part II
-
The sun is lower in the winter and higher in the summer. How does the sun
path affect the solar radiation on the city block in our urban design
challenge? ...
ORD of methyloxirane
-
Computing the optical rotation of simple organic molecules can be a real
challenge. One of the classic problems is methyloxirane. DFT typically gets
the wr...
Least Publishable Unit: Selective GPCR Agonists
-
[image: P1260441]After a certain length of time, there comes a point when
you realise that that idea of yours you always planned to pursue, well,
you're ne...
Visualizing Pointer Aliasing in Python
-
This is a concept that has annoyed many a newcomer to Python - including
the author of this post. I will be talking briefly about this concept in my
lectu...
Band gaps
-
Traditionally, as a quantum chemist, you leave the talking about orbitals
to physicists, organic chemists and all the others denying the
many-particle natu...
Spartan tip – Symmetry errors
-
Spartan automatically examines models for symmetry. When it finds symmetry
elements, it applies these in subsequent calculations. For example, if you
build...
How to Balance Any Chemical Equation
-
The art of balancing chemical equations is taught very early chemistry
degree programs, and understandably so. Correctly balancing a chemical
equation i...
Fun and a little disappointment with amino acids
-
So you have Open Babel, you have the Python bindings to Open Babel and you
think: "I just want to have fun!".
I wrote a small script to generate the 3D str...