Schrödinger Workshop: Quantum Chemistry Calculations and Workflows with Schrödinger


Date and Time 
January 16, 2019
9:00am to 1:00pm
Robin Li and Melissa Ma Science Library, Training Room (Room 402) at 376 Lomita Drive, Sapp Center for Science Teaching and Learning

Registration is required and is limited to current students, postdocs, faculty, and staff at Stanford. Please use your email address when registering.  Click on More Info link to register for this event.

Event Sponsor 
Stanford Libraries and Schrödinger

The workshop will go over the basics of practical quantum chemistry calculations which can be performed with Schrödinger's program Jaguar. The setup of such calculations, particularly the choice of the basis set and the level of theory, will be covered first. Then we will discuss popular types of quantum chemistry calculations: single point energies and geometry optimizations for ground and excited states, geometry scans, generation of atomic and molecular properties and spectra, calculations with an implicit solvent, and transition state search. After a break, there will be a hands-on session in which we will focus on two or three Jaguar workflows: conformer/tautomer generation and scoring, counterpoise correction for non-covalent interactions, and pKa prediction.