Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: Jessica Swanson Applicant's institution: ANL Applicant's division: CSE Project Name: CCT1 Project title: Characterizing coupled charge transport Associated funding: DOE Other Systems: Science: Development of a new set of computational tools to characterize the coupled processes of electron transfer and proton transport in condensed phase systems. The central aim is presently to establish a protocol for treating electron transfer with a mixed ab initio/classical explicit solvent simulation. Project description: This project will involve several methods and thus, several software packages in the long run. Immediately, we will need Columbus to calculate the intersections and couplings of electronic states. These will be large memory few node jobs. We will also be running classical simulations with ideally AMBER, alternatively gromacs or NAMD. These will be smaller memory many processors jobs. With the small systems expected to be studied in the beginning it is doubtful we will go over 16 processors at a time. As we move to more complex systems this number will go up into the twenties to hundreds of processors. As we get larger than that we will consider moving to BG. We will also be using in-house developed force matching methods and coupling these with the dyanmics simulation and with optimization algorithms (simplex and genetic algorithm to start). Project URL: Requested allocation: 182800 Justification: The requester has used 0 hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System