CAR-PARRINELLO MD STUDIES OF BIOPHYSICAL AND MATERIALS SYSTEMS ENABLED BY CHARM

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 最近，协同研究旨在开发互补的方法，并行算法和并行计算机架构，现在，允许现实的，基于原子的模拟化学，纳米材料和生物学中的关键过程进行更长的长度和时间尺度比以前可能的。因此，重要的是利用国家设施的计算机时间将新的算法和软件移植到有趣的机器上，改进算法和软件在令人兴奋的物理系统上的性能，并使用经过调整的工具来产生重要的科学。在这里，我们建议使用PSC BigBen来测试我们新的CPAIMD（Car-Parrinello Ab Initio MD）代码的限制，以探测碳纳米管，相变材料，以及肽和肽模拟物的溶剂化。

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.