Molecular modeling on GPUs

[1] 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 (as of 2016[update], up to 3,584 in Tesla P100) working in parallel.

Long before this event, the computational power of video cards was purely used to accelerate graphics calculations.

Quantum chemistry calculations[2][3][4][5][6][7] and molecular mechanics simulations[8][9][10] (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.