Tuesday, July 14, 2009

The mysterious GAMESSQ program


A recent question from Jacob Lerche mentioned a queueing program for GAMESS called GAMESSQ. Never heard of it. A google search only revealed that the latest MacMolPlt version has a "hook to it". Nothing on the GAMESS page. Strange ...

A few days later the another google search listed Jacob's question, that I posted on the blog comments, as one of the top hits, so now Molecular Modeling Basics looked like an authority on the subject and I decided to look into it.

The program is indeed bundled into the latest GAMESS download (which you can initiate here). It came with an brief manual in html format, so I put it on my web server here. The "about GAMESSQ" feature on the Mac tells me that the program is open source and written by one Jason Ekstrand and "commissioned" by MacMolPlt author Brett Bode.

Anyway, it is a very useful program, and I made a screencast about how to use it. What I don't mention in the screencast (which is already quite long) is (1) that the Jobs>open in wxMacMolPlt doesn't seem to work and (2) the program allows you to submit several jobs at once, which will then run one-after-another. Which of course is the whole point of a queueing program.

10 August, 2009. Update: GAMESSQ has now been officially released.
Post a Comment