Tuesday, April 18, 2006

Quantum Chemistry on Mobile!

This might not be the first attempt to do so, but to the best of my knowledge this is the first such attempt on an s60 platform using python!
I have managed to do electronic structure calculation on a small molecule H2 and will attempt to do larger molecules soon!

The code available here with a sample input file, is based on PyQuante (written by Rick Muller) and quantumj (written my me in Java, and based on early PyQuante code). The code has been squeezed to suite the constrained memory and CPU available on s60 phones.

Current code is very basic, and here is what you can expect from future versions:
- an interface for running the script.
- clean up, where required
- calculate electron density over a grid, and visualize it using mobimol


ps. i hope to create a page (google home page) describing some aspects of this and other codes written by me on s60 phones soon. so look back!

update: check http://tovganesh.googlepages.com/s60 for a brief description of mobimol and mobihf.

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