This is one that we can start with 200K (scaled), prio 3. Ray ----------------------------------------- Ray Bair Argonne National Laboratory On 10/6/16, 2:23 PM, "[email protected] on behalf of [email protected]" <[email protected] on behalf of [email protected]> wrote: 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: Nicholas Jackson Applicant's institution: ANL Applicant's division: MSD/ALCF Project Name: zwitterion-brushes Project title: Structural Changes in Zwitterionic Brushes Associated funding: DOE, NIST Other Systems: UChicago Midway ANL - Blues - 20k Science: This project will use atomistic molecular dynamics to explore structural changes in a zwitterionic brush (PMPC) studied by ANL scientist Wei Chen, and ANL postdocs Jing Yu and Sean Mao in MSD. Dr. Chen has observed very unusual structural changes upon the addition of multivalent salts, an area which is almost completely unstudied computationally, but is vitally important biologically and technologically. X-ray and neutron scattering data taken by Dr. Chen indicate no change in brush height upon the addition of multivalent salt. However, x-ray scattering data indicates a clear change of structure within the brush resulting from the addition of multivalent salt ions. Specifically, the distribution of carbon and nitrogen atoms within the brush changes significantly upon the addition of divalent salt, however the brush height stays the same. These simulations will be used to directly assess the nature of this structural transition within the brush by directly monitoring the distributions of PMPC atoms within the brush, and its changes as a function of multivalent salt concentration. This will lend significant insight into the fundamental interaction between multivalent ions and polyzwitterions, while greatly assisting in the Dr. Chen's interpretation of experimental data. Project description: The computational model I will use for these simulations is atomistic molecular dynamics in the GROMACS package, which is compiled on Blues and utilizes MPI parallelization to accelerate the evaluation of the time-consuming kspace electrostatics calculations. GROMACS is the ideal software package for these calculations, as previous preliminary calculations of mine on atomistic polyelectrolytes on Blues exhibit a 10-fold increase in speed relative to the popular LAMMPS code for system sizes of ~100K atoms, achieving approximately 5ns/day for a given trajectory. System sizes will be approximately ~100K atoms. I will be running my simulation at 6 salt ion concentrations, and will need to simulate 30 ns of simulation time for each trajectory to capture the relevant relaxation processes. I intend for my simulations to occupy 5 nodes. I will be the sole project member. Industry partnership: Project URL: Requested allocation: 400000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: Storage requirements: The requester has used undetermined amount 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 _______________________________________________ allocations-admins mailing list [email protected] https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins