Striving for greatness

The life and times of a Gentoo developer and leader

[Gentoo] More molecular graphics / computational chemistry apps

Today I added two new molecular graphics packages — viewmol and gOpenMol. I’m working on tinker, a molecular mechanics package. So far, it installs everything to locations that make sense — and you’d be amazed how much work that was. But I haven’t tested how it runs yet, and that will surely require more fixes. I’m probably going to install WebMO tomorrow, so I have a consistent way to test tinker that doesn’t involve the CLI. That also raises the question of getting a WebMO ebuild together, which I’ll also work on.

In case you haven’t guessed, finals are next week so my procrastination kicked into high gear in the past day or two.

Update (12/3): Tinker’s now added and works great, except for FFE, the X-java front-end. This gives Gentoo a strong, free platform for computational chemistry from molecular mechanics (tinker) through semi-empirical calculations (mopac7) to quantum mechanics (gamess). Soon, I hope to add WebMO, the user-friendly front-end to all three in addition to some proprietary programs such as Gaussian.


Written by Donnie Berkholz

December 2, 2005 at 11:39 pm

Posted in Uncategorized

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