CHEM 512. Applied Molecular Modeling. 3 Hours.

Semester course; 3 lecture hours. 3 credits. Atomistic and coarse-grained force fields. Principles behind molecular simulations. Molecular dynamics and Monte Carlo approaches to problems in chemistry, molecular physics, biophysics and nanoscience. Thermodynamic and transport properties. Free energy calculations and rare event dynamics. Hands-on introduction to basic programming and operating systems. Suggested background: physical chemistry (CHEM 303) or thermodynamics with elements of statistical mechanics (PHYS 340, CHEM 511 or CHEM 612).