[HTML][HTML] Optimized GPU implementation of Merck molecular force field and universal force field
In silico research is important for many fields of modern science, from small molecule
thermochemistry to drug design. Published algorithms and implementations all strived for
exploiting the actual technology and hardware in the best and most efficient way. In this
article we demonstrate novel GPU implementations of the well known Merck Molecular
Force Field (MMFF94) and Universal Force Field (UFF) algorithms which are near to utilize
the theoretical peak performance of the GPU the software runs on. A double-precision …
thermochemistry to drug design. Published algorithms and implementations all strived for
exploiting the actual technology and hardware in the best and most efficient way. In this
article we demonstrate novel GPU implementations of the well known Merck Molecular
Force Field (MMFF94) and Universal Force Field (UFF) algorithms which are near to utilize
the theoretical peak performance of the GPU the software runs on. A double-precision …
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