The Computational Chemistry Prototyping Environment

摘要: Evolving technologies, as exemplified by computational grids and Web services, have made it possible to solve new scientific problems that would not been feasible previously. In order make such advances available the community in general be able problems, necessarily from same discipline, is imperative build tools provide a common user interface application programmers users do concerned with particulars of services their underlying code, platforms, or data file formats. We will describe our efforts creating chemistry environment encompasses workflow environment, domain specific example for quantum chemistry, ongoing design interface, at database integration.