> As general feedback, the software is great so far (it does crash frequently, > but I just save often and I haven't been bothered enough by it to track down > why it might be -- perhaps my Nvidia drivers)
I have heard anecdotal reports on Windows 7. My students (with integrated graphics) don't usually have these issues, so I suspect updating drivers might help. If you're willing to help us debug these issues, we'd be thrilled. > My only real concern is that my machine will end up not allowing me to work > with the number of atoms I > want, although my impression is that this is frequently true of molecular > simulations in general. It just depends on how long you're willing to wait. Certainly larger simulations (thousands of atoms) are usually run on clusters. Our force field code certainly has room for optimization, and as I said this is underway. But yes, MMFF94 is highly accurate for drug-like compounds, and UFF is a useful alternative for a wide range of the periodic table. In any case, besides our code, I'm actively investigating the OpenMM libraries, which are GPU-accelerated molecular mechanics methods out of Stanford. Certainly the performance looks excellent. Thanks for the feedback! -Geoff ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
