Wednesday, August 29, 2007

carbon nanotube octet truss simulation -or- it's a ROCK

The simulation was at 300K for 1500 frames at 20 femtoseconds per frame. It has been my experience that if stuff comes apart, it happens before then. Looks pretty solid, as it should I guess.

Sorry, no QuteMol. I tried, but I'll have to wait until I have a day to devote to it. I think the first plug-in for NE1 I write will automate the QuteMol animation process considerably. I could do it now with a Windows app that accepts some parameters and then recreates my very repeatable keyboard and mouse movements (advance frame, save, advance frame, save...), but that's not the point or elegant. If only I had access to some people that knew the ins and outs of the NE1 source code! Wait a minute, I'm getting an idea...

*EDIT: that's 2 femtoseconds per frame not 20

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