MOLECULAR GENETICS OF SULFUR METABOLISM IN NEUROSPORA CRASSA

该Meta Center项目是MCA 93 S 020的延续。 它在向量和并行计算平台上请求CPU时间， 匹兹堡和康奈尔大学，以继续我们正在进行的量子和 导电流体、膨胀金属的经典模拟研究 化合物，量子固体，流体和集群，相平衡和 准二维分子组装体和生物系统。 模拟涉及Car-Parrinello密度泛函理论， 经典和量子费曼路径积分分子动力学和 蒙特卡罗代码都是内部开发的，并经过优化， 在向量和并行平台上高效地运行。 目的是 复杂分子相行为表征 组件. 这些项目目前由NSF/CHE资助， NSF/DMR和NIH/GM。

This Meta Center project represents a continuation of MCA93S020. It requests cpu time on vector and parallel computing platforms at Pittsburgh and Cornell in order to continue our ongoing quantum and classical simulation studies of conducting fluids, expanded-metal compounds, quantum solids, fluids and clusters, phase equilibria and quasi two-dimensional molecular assemblies and biological systems. The simulations involve Car-Parrinello Density Functional Theory, classical and quantum Feynman Path Integral molecular dynamics and Monte Carlo codes all developed in-house and optimized to run efficiently on vector and parallel platforms. The aim is to illucidate and to characterize phase behavior in complex molecular assemblies. These projects are currently funded under NSF/CHE and NSF/DMR and NIH/GM.