|Posted on Wednesday, November 19, 2008 - 8:04 pm: |
Hello, I am developing a research project through a nonprofit where we are studying novel catalysts for hydrogen production. We would like an easy interface for submitting quantum chemical computations using apps with relaxed license restrictions such as Quantum Espresso, CP2K, Abinit. We use the UC Berkeley BOINC middleware for grid computing over the Internet. WebMO has a beautiful interface but I notice there are a number of license restrictions. Because this is a departure from the current configuration, I would like to discuss the possibility of implementing software changes that facilitate submitting jobs to our grid using other apps. These apps have similar sets of parameters including atomic coordinates.