RMSD (root mean square deviation) is the typical measure to compare different structures of a molecule. The nice thing for people with a linear algebra fetish is that the RMSD is nothing but the distance in the appropriate euclidian space. Let's see why, using this neat script for making LATEX formulae I found at A Zephyr in Time.
I don't know which indeces are least confusing but let's do it like this:
In structure A of our molecule with N atoms, the atoms have the following coordinates:
Structure B is the same molecule but bond lengths and angles are changed (or it is moved in space). The coordinates are
With the chosen coordinates the RMSD is defined as follows:
This reminds the attentive reader of the dot product she has been using since high school.
This is the length of the difference vector divided by , in other words the distance.
If you want some more linear algebra you can go on:
With two coordinate vectors a and b
we define the scalar product (using the Dirac notation to remind us that a typical overlap matrix element can be interpreted as a scalar product)
Now the RMSD between two structures A and B can be computed as the length of the difference vector between the two coordinate vectors a and b (containing the coordinates of all the atoms).
RMSD is brought down to something anyone can handle: a distance. And it is brought down to a clean mathematical construct, e.g. triangle inequalities immediately follow. I thought that was pretty cool.
TS_conf_search: Conformer search for transition states

Here's som prototype code for performing a conformer search for a
transition state. The idea is that you have found a TS for small model of
the system and...
1 week ago
2 comments:
Yeah, I definitely have a linear algebra fetish. That class would have made me pick up a math minor if several years of calculus hadn't preceded it.
(also i appreciate "she" instead of "he") :)
alright, then it's glassware and linear algebra  I guess that's what gets most people going =)
and sure: with all that political correctness around, I can't make all the people in my texts male
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