Schrödinger Materials Science Suite (MSS) Workshop
Advance registration required. Attendees limited to current students, faculty, and staff at Stanford. Please click on "more info" link to register for this session.
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:
- Building Models for Quantum Mechanics Calculations
- Quantum Mechanical Calculations and Applications of DFT
- High-throughput Quantum Chemistry Calculations
- Workflows for Materials Design
- Building Amorphous structures for Molecular Dynamics Simulations
- Workflows to run Molecular Dynamics Simulations to obtain thermodynamic properties.
- Analyzing Molecular Dynamics trajectory
- Concluding Remarks