The "how to" of molecular modeling in education and research

### Most recent posts

The January issue of Computational Chemistry Highlights is out.CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any...

The December issue of Computational Chemistry Highlights is out.CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any...

The November issue of Computational Chemistry Highlights is out.CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any...

### Most popular posts

This post is inspired by a recent discussion with Paolo in the comments section of this post. So, you've found that the energy of your transition state (TS) is lower than your reactants (i.e. you have a negative activation energy). Don't panic, instead pretend...

Recently a colleague of mine, Henrik, lamented that at a recent oral exam many first year students had no clue what a typical bond length in a molecule is. I am not a big fan of memorizing something that can be easily Googled, but we're talking order...

Animation in Powerpoint One of the most accessed posts on this blog is Rotating molecules in Powerpoint. I wrote the post more than a year ago, and had I written the post today it would be different thanks to a great free program called Screencast-o-matic....

### Latest posts linking here

These videos represent a lecture from my course Molecular Statistics that gives brief introduction to computing molecular properties with molecular dynamics. The lectures are in Danish. The lecture notes can be found here. See also this blog...

These videos represent a lecture from my course Molecular Statistics that gives brief introduction to periodic boundary conditions. The lectures are in Danish. The lecture notes can be found here. See also this blog post.a. The boundary problemb....

Within statistical mechanics a molecular property $X$ is computed by $$\left<{X}\right>=\sum^{states}_i X_i p_i$$where $X_i$ is the value of $X$ for energy state $i$ and $p_i$ is the probability of being in energy state $i$ with energy $E_i$:$$p_i=\frac{e^{-E_i/kT}}{\sum_i...