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We discuss an implementation of molecular dynamics (MD) simulations on a graphic processing unit (GPU) in the NVIDIA CUDA language. We tested our code on a modern GPU, the NVIDIA GeForce 8800 GTX. Results for two MD algorithms suitable for short-ranged and long-ranged interactions, and a congruential shift random number generator are presented. The performance of the GPUs is compared to their main processor counterpart. We achieve speedups of up to 80, 40 and 150 fold, respectively. With newest generation of GPUs one can run standard MD simulations at 10^7 flops/$.
The mechanism behind the $^1$H NMR frequency dependence of $T_1$ and the viscosity dependence of $T_2$ for polydisperse polymers and bitumen remains elusive. We elucidate the matter through NMR relaxation measurements of polydisperse polymers over an
Ionic liquids (IL) are promising electrolytes for electrochemical applications due to their remarkable stability and high charge density. Molecular dynamics simulations are essential for better understanding the complex phenomena occurring at the ele
Using computational and theoretical approaches, we investigate the snap-through transition of buckled graphene membranes. Our main interest is related to the possibility of using the buckled membrane as a plate of capacitor with memory (memcapacitor)
We report the design, elaboration and measurements of an innovative planar thermoelectric (TE) devices made of a large array of small mechanically suspended nanogenerators (nanoTEG). The miniaturized TE generators based on SiN membranes are arranged
We report self-assembly and phase transition behavior of lower diamondoid molecules and their primary derivatives using molecular dynamic (MD) simulation and density functional theory (DFT) calculations. Two lower diamondoids (adamantane and diamanta