PuReMD Manual (Purdue Reactive Molecular Dynamics Program)

PG-PuReMD: A Parallel-GPU Reactive Molecular Dynamics Package

We present a parallel/GPU implementation of our open-source reactive molecular dynamics code, PG-PuReMD (Parallel GPU-Purdue Reactive Molecular Dynamics). Using a variety of innovative algorithms and optimizations, PGPuReMD achieves over 350x speedup compared to a single CPU implementation on a cluster of 36 state of the art GPUs. This is a significant development, since it enables simulations ...

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

Molecular dynamics modeling has provided a powerful tool for simulating and understanding diverse systems – ranging from materials processes to biophysical phenomena. Parallel formulations of these methods have been shown to be among the most scalable scientific computing applications. Many instances of this class of methods rely on a static bond structure for molecules, rendering them infeasib...

PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs

Molecular Dynamics Simulation of Al/NiO Thermite Reaction Using Reactive Force Field (ReaxFF)

In this work, the thermal reaction of aluminum (Al) and nickel oxide (NiO) was investigated by molecular dynamics simulations. Some effective features of reaction such as reaction temperature, the reaction mechanism, and diffusion rate of oxygen into aluminum structure were studied. ReaxFF force field was performed to study the Al/NiO thermite reaction behavior at five different temperatures (5...

Iterative Force-Field Calculation and Molecular Dynamics of Cyclooctanone

Body's iterative force-field computer program has been used to calculate strain energies in cyclooctanone (I). 348 MHZ 1H NMR spectra of (I) have been investigated over the temperature range of 25° to -160°C. Two conformation processes affect the 1H NMR spectrum of (I). Iterative force-field calculations on the conformations and conformational interconversion paths of ...