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Oh, you're that Scott Grand? Allow me to thank you for the work you did on pmemd.cuda, my old research group wouldn't be where they are now without you.
by runiq 9y ago
Oh, you're that Scott Grand? Allow me to thank you for the work you did on pmemd.cuda, my old research group wouldn't be where they are now without you.
- scottlegrand2 9y agoYou're welcome, it was ironically based on ideas drawn from a C Port of the Amber potential function I wrote back in grad school. While I'm not proud of the code these days, I put it on sourceforge a long time ago. https://sourceforge.net/projects/folderol/ https://sourceforge.net/projects/folderol/ Why write the port in the first place? Because back in the days of yore, I was doing the equivalent of adversarial search to try and design a better potential function for predicting protein tertiary structure. I ultimately arrived at the result that there were too many adversaries to make linear models and single hidden layer neural networks work. And unfortunately, my postdoctoral advisor at the time didn't consider this publishable research.