Molecular Modeling On GPUs

Molecular Modeling On GPUs

Molecular modeling on GPU is the technique of using a graphics processing unit (GPU) for molecular simulations.

In 2007, NVIDIA introduced video cards that could be used not only to show graphics but also for scientific calculations. These cards include many arithmetic units (currently up to 1536) working in parallel. Long before this event, the computational power of video cards was used to accelerate calculations. What was new is that NVIDIA made it possible to develop parallel programs in a high-level language. This technology substantially simplified programming by enabling programs to be written in C/C++.

Quantum chemistry calculations and molecular mechanics simulations (molecular modeling in terms of classical mechanics) are among beneficial applications of this technology. The video cards can accelerate the calculations tens of times, so a PC with such a card has the power similar to that of a cluster of workstations based on common processors.