Sunday, January 12, 2014

Post 2. Concerning the trials and tribulations of finding good chemistry software for Macs.

Most commonly-used chemistry programs are built for PCs running Windows and then modified to work on Macs running some version of OSX. I ran into this problem for the first time when I switched to a Mac a few weeks ago and realized that I had three options: (a) shell out a tidy sum to purchase a new license for programs like Chemdraw and GaussView, (b) use open-source OSX-compatible alternatives (freeware and/or commercial), (c) make my existing Windows programs work in OSX using 3rd-party tools like Windows emulators.

Being the poor graduate student that I am, I ended up doing a combination of options (b) and (c). In this ongoing series, I'll describe how to make chemistry work on a Mac. First things first: there is a fantastic resource already out there, compiled by people who have tread this path before - MacsinChem. Unfortunately, the latest version of OSX (Lion) does not come with PowerPC support, which is necessary for many of the programs listed on MacsinChem. So I was a bit disappointed that being on the bleeding-edge of technology meant that I was unable to install many of the programs that I thought might be good alternatives by reading their descriptions on Macsinchem. Hopefully, this will serve as an update to that existing resource, for people who are running OSX (Lion).

The main chemistry-related programs on my Windows machine were:
1. Chemdraw (obviously...)
2. GaussView (for setting up computations in Gaussian)
3. Avogadro (visualizing calculated structures, surfaces, spectra, vibrations from Gaussian)
4. Mercury (pretty much the standard program for viewing crystal structures and compiling cifs for publication)
5. POV-Ray (for high-quality graphics needed for posters and presentations)

In a nut-shell, here's what I'm using now with OSX (Mavericks):
1. Chemdraw -> ChemDoodle (commercial OSX alternative) -> Back to ChemDraw now since the university has purchased a site license and the latest version of the program is available for Mac
2. GaussView -> GaussView (using option (c) from intro)
3. Avogadro -> Avogadro (free OSX version available)
4. Mercury -> Mercury (free OSX version available but needs additional installation steps)
5. POV-Ray -> POV-Ray (again, using option (c) from intro) The Office suite of programs by Microsoft have counterparts for Macs but they tend to have little annoyances. For instance, inserting a symbol in MSWord on Mac is an unnecessarily lengthy step, which means I end up copy pasting symbols from different parts of the document rather than going through the menus, opening a new symbols window and adding one in. That's all for now.