Showing posts with label TmoleX. Show all posts
Showing posts with label TmoleX. Show all posts

20 July 2012

212. TmoleX client on Debian

Based on what Andreas Klamt has said about COSMO vs COSMO-RS I figured it might be worth taking a look at Turbomole. Turbomole is not GPLd, so whether it's a viable approach depends on whether you have a university paying for a license on your behalf. Luckily, I do, and APAC also has it on their HPC clusters.

As always, turbomole may or may not be for you -- the basis set nomenclature is definitely different from the Pople one. I'm only half-heartedly shopping around among different computational packages, but my guides may benefit someone.

The client is free and can be downloaded from here:

put in your ~/tmp
launch it by doing

I don't like the idea of littering my system folders with symmlinks when you can fire up your PATH instead.
If you want to install in /opt, make sur eyou've already created /opt/COSMO and chown:ed it

Once all that's done you can do
echo 'export PATH=$PATH:/opt/COSMO/bin' >> ~/.bashrc
source ~/.bashrc

Start the binary by typing