Thanks! Maybe I saw "1.2" and not "2.0". I'll try out 1.1.
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). 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. I'm not a computational chemist and you can't believe how satisfying it is to just snap atoms together, hit "optimize" and have them assume the shape you intended. And, the built-in force fields seems perfectly accurate so far (which is why I want to be able to use them on lots of atoms). The times I've looked at the resulting structures and thought "That's not exactly how it should look," I'd misplaced a bond, or a hydrogen was in the wrong conformation. Sincerely, James > -----Original Message----- > From: Geoff Hutchison [mailto:[email protected]] > Sent: Wednesday, July 18, 2012 10:01 PM > To: [email protected] > Subject: Re: [Avogadro-Discuss] GPU acceleration, Avogadro 2.0 > > I apologize I didn't have a chance to reply to your personal message earlier, > but it's better to reply on the list. > > > Could anyone tell me if Avogadro supports GPU acceleration for force field > calculations? If so, is it strictly OpenCL-based, and what graphics cards would > you recommend? > > At the moment, no. It doesn't even use OpenMP (for use of multiple > processors) by default. Don't despair. For one, the underlying Open Babel > library, which handles force field minimization has a pile of performance > improvements which will be incorporated into Avogadro 1.1. > > There's also a student working on parallelization / OpenCL and general > algorithmic improvements this summer. I know there are many > improvements coming. > > > Also, I'm wondering about the feature list and timing for 2.0 - I know there > is 2.0 info on the web site somewhere, but I can't find it! > > I don't think we've discussed 2.0 at all yet. Version 1.1/1.2 will be released > RealSoonNow. If you'd like to test a "beta" Windows build, you can find one > here: > http://avogadro.openmolecules.net/pettt/Avogadro-1.1.0-pettt.zip > > Marcus promised a 2.0 discussion once v1.1.0 was released. > > Hope that helps, > -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 > [email protected] > https://lists.sourceforge.net/lists/listinfo/avogadro-discuss ------------------------------------------------------------------------------ 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 [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
