Schrödinger Workshop: Materials Science
Registration is required and is limited to current students, postdocs, faculty, and staff at Stanford. Please use your @stanford.edu email address when registering. Click on More Info link to register for this event.
This half-day workshop for beginning and intermediate users of MSS, is designed to enable attendees to properly build molecular and periodic systems, set up Quantum and Molecular Dynamics simulations, run, and perform advanced analyses. Multistage simulations workflows using Maestro Graphical User Interface for high-throughput calculations will be introduced. Topics include methods for building large molecular combinatorial structure libraries for exploring chemical space for materials design. The workshop will consist of lectures and hands-on training components. More details on MSS can be found at: http://www.schrodinger.com/materials/ Topics to be covered:1. Building Models for Quantum Mechanics Calculations2. Quantum Mechanical Calculations and Applications of DFT3. High-throughput Quantum Chemistry Calculations4. Workflows for Materials Design5. Building Amorphous structures for Molecular Dynamics Simulations6. Workflows to run Molecular Dynamics Simulations to obtain thermodynamic properties.7. Analyzing Molecular Dynamics trajectory 8. Concluding Remarks