While this new year might not mark the moment when the first drugs are discovered via molecular dynamics simulations running on a full-scale quantum, there are several signs that a number of important collaborations between the few quantum vendors and major biotech companies are announced. …
For more than three decades, researchers have used a particular simulation method for molecular dynamics called Ab initio molecular dynamics, or AIMD, which has proven itself to be the method most accurate for analyzing how atoms and molecules move and interact over a fixed time period. …
On today’s episode of “The Interview” with The Next Platform, we take a look at the evolution of the NAMD molecular dynamics and how the introduction of GPU computing upended performance expectations and set the stage for new metrics now that the Volta GPU architecture will be available on large supercomputers like the Summit machine coming to Oak Ridge National Lab. …
Novel architectures are born out of necessity and for some applications, including molecular dynamics, there have been endless attempts to push parallel performance. …
Molecular dynamics codes have a wide range of uses across scientific research and represent a target base for a variety of accelerators and approaches, from GPUs to custom ASICs. …
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