Ross C. Walker

TL;DR: An implementation of explicit solvent all atom classical molecular dynamics (MD) within the AMBER program package that runs entirely on CUDA-enabled GPUs, providing results that are statistically indistinguishable from the traditional CPU version of the software and with performance that exceeds that achievable by the CPUs running on all conventional CPU-based clusters and supercomputers.

TL;DR: The most recent developments, since version 9 was released in April 2006, of the Amber and AmberTools MD software packages are outlined, referred to here as simply the Amber package.

TL;DR: An implementation of generalized Born implicit solvent all-atom classical molecular dynamics within the AMBER program package that runs entirely on CUDA enabled NVIDIA graphics processing units (GPUs) and shows performance that is on par with, and in some cases exceeds, that of traditional supercomputers.

TL;DR: The AMBER lipid force field has been updated to create Lipid14, allowing tensionless simulation of a number of lipid types with the AMBER MD package, and is compatible with theAMBER protein, nucleic acid, carbohydrate, and small molecule force fields.

TL;DR: This precision model replaces double precision arithmetic with fixed point integer arithmetic for the accumulation of force components as compared to a previously introduced model that uses mixed single/double precision arithmetic, which significantly boosts performance on modern GPU hardware without sacrificing numerical accuracy.