Here's yet another non-linux post. I'm currently getting ready for the start of the new semester and teaching, and so haven't ha...

Over a year ago I complained about the lack of a decent molecular weight calculator in linux in general, and in Debian Testing in particula...

Here's the molecular weight part of the isotopic pattern calculator in a previous post. Most people won't need a full molecular ...

UPDATE: I've moved this code to  https://sourceforge.net/projects/pyisocalc/ I'm not answering questions about this code -- it'...

I still haven't managed to compile a working versin of Nwchem 6.1 on Debian 64 bit regardless of whether I'm using mpich or openmpi....

EDIT: This post is getting messier as I'm hammering things out...but I've gotten everything to work in the end, so please persist...

If you're using nwchem chances are that you've considered using ECCE to parse the output: http://ecce.emsl.pnl.gov/ First of all ...