( protein )
19 November 07
in protein

match.py - calculating the RMSD of PDB structures

Have you ever wanted a simple program to calculate the RMSD between two protein structures? Well, if you’re clever, you might figure out how to do it in PyMOL or VMD, but sometimes you just want to do it from the command line.

Well wait no more, here’s my RMSD program, written in Python 2.4, and since it’s interpreted, you can look at the source-code to see how it’s done. The heart of the RMSD calculation is just 9 lines of Python code. The code is short because it uses the wonderful linear algebra from the widely used numpy module (dmg for macosx10.4 & python2.4). The program is written with Python 2.4 and NumPy 1.0.

  download: match.zip [16 kb]


The command inputs includes a string that defines the segments with which you want to align your pdb files. The format is essentially a python list of 2-tuples.

You can use match.py to calculate the RMSD, generate a structure with the optimal rotation, or calculate just the raw RMSD without rotation. The program match.py can also be imported into Python as a module if you need to chain your RMSD calculations.

Michal on 11/20 said:

Hi,

You should get “bioshell” package (bioshell.chem.uw.edu.pl). This is java API to make a lot of bioinformatics tasks.

for example, if you want to calc rms, just type java RmsCalc with *pdb files and you get rms.

Bioshell classes could be used as jython modules (it is very simple – not as C headers in python. just import java class and it work!).

Deepak on 11/27 said:

I should dig into my vault. I am pretty sure there are programs written in FORTRAN and perl to do exactly that, although by habit I always used CHARMM to do it.

For some reason, I feel like saying “back in the day we always did RMSD calculations via the command line”. Man I am getting old and cranky :)

Bhagyashree on 01/16 said:

Respected sir,
the website is good.
But i am unable to find pseudoocode for the RMSD calculation.
I am doing project on the topic :
Protein structure prediction using Genetic Algorithm(In FORTRAN). I want to incorporate the RMSD calculation code in the package.

Please help me in this issue.

Thanking you,
Bhagyashree Chaudhari.

Zorayda Ortiz on 04/30 said:

Dude,

Highly respected sir,

You are awesome. Keep up the good work.
I like the pic too.

You clarified RMSD for me on a google search. I don’t have the patience at the moment to put in my PDB file into your program, but I’ll check it out soon. Can you tell me how to do it in Pymol? Do you have any fun suggestions on how to use pymol, or specific proteins that may be interesting to look at with pymol?

Thank a million

-Zorayda Ortiz