During the last decades new nanoscale materials (nanomaterials) became of a great interest, because of their unique nanoscale structure and properties, for example, nanocrystals, graphene, carbon nanotubes (CNT), boron nitride nanotubes (BNNT), and their complexes. Molecular dynamics (MD) simulations of nanoscale structures, processes, and properties are very promising. They are especially useful in the wide range of physical parameters, because of the possibility for "parameter sweeping" parallelism. Actually, MD simulations can be performed in a brute force manner in the available heterogeneous distributed computing infrastructure (DCI) based for example on desktop grids, service grids, clusters, cloud resources. The recent advances in computing algorithms and infrastructures, especially in development of DCIs, allow us to solve these tasks efficiently without expensive scaling-up. DCIs on the basis of the XtremWeb-HEP, OurGrid, BOINC SZDG, and EDGeS platforms for high-performance distributed computing are very promising way to use the heterogeneous computing resources, especially by means of the science gateway (SG) technology on the basis of WS-PGRADE platform for workflow management and gUSE technology for integration of DCI-resources.
The main objective of IMP Science Gateway is to demonstrate the capabilities of the proposed specific SG on the basis of WS-PGRADE platform and gUSE technology for MD simulations and further data post-processing on the basis of open source packages (like LAMMPS package for molecular dynamics simulation (http://lammps.sandia.gov), R for statistical analysis (http://www.r-project.org/), Pizza.py Toolkit for manipulations with atomic coordinates files (http://pizza.sandia.gov), AtomEye for visualisation of atomic configurations (http://li.mit.edu/Archive/Graphics/A/), debyer for simulation of X-ray diffraction (XRD) and neutron diffraction (ND) analysis (https://code.google.com/p/debyer/), FFMPEG for compilation of video (http://www.ffmpeg.org/), etc.) in the various available DCIs.