RUBNNet4MD: The RUB Neural Networks for Molecular Dynamics Simulations

This is a program to train <b>Neural Network Potential</b> (NNP) for use in <b>Molecular Dynamics</b> (MD) simulations. The main idea is to use Neural Networks (NN) to learn, for instance, the Potential Energy Surface of the physical system under study. The NNs used here are based on the high-dimensional atomic NNs proposed by J.Behler and M.Parrinello, Phys. Rev. Lett 98, 14601 (2007). More infos can be found in the documentation (see the doc.pdf file in the doc directory).