Energy calculation of MMFF94 force field on GPU (Special session on array computing systems and applications)

摘要

One important field of computer simulations is material science, the examination of the structure and interaction of molecules, for which various models and algorithms have been developed. One of these is the MMFF94 force field, which describes potential energies. Gradually modifying the coordinates of the atoms in the molecule and calculating the energy, states with favorable energies can be found. These could describe the real structure. In this work the implementation of the energy calculation of MMFF94 force field on GPU is described and analyzed.