This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Recent, synergistic research designed to develop complementary methodology, parallel algorithms and parallel computer architectures, now, permits realistic, atom-based simulations of key processes in chemistry, nanomaterials, and biology to be carried out to much longer length and time scales than has previously been possible. It is, therefore, important to use computer time at national facilities to port new algorithms and software to interesting machines, to refine the algorithm and software performance on exciting physical systems, and to use the tuned tools to generate important science. Here we propose to use PSC BigBen to test the limits of our new CPAIMD (Car-Parrinello Ab Initio MD) code to probe carbon nanotubes, phase change materials, and solvation of peptides and peptide mimetics.
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