ME 346 : Introduction to Molecular Simulations

Algorithms of molecular simulations and underlying theories. Molecular dynamics, Monte Carlo, energy minimization, and transition path search algorithms. Classical dynamics in Hamiltonian and Lagrangian form. Elementary statistical mechanics: ensembles, Boltzmann?s distribution, and free energy. Measure and control of temperature and stress in molecular systems. Length and time scale limits of simulation methods. Applications in solids, liquids, and biomolecules. Programming in Matlab. 3 units, Aut

Meeting Time & Place

Mon Wed 1:15-2:30pm - Redwood G19 (Fall 2005-2006)


Instructors Office Hours & Locations
Wei Cai
Keonwook Kang (TA)
(TBA) Durand 259
(TBA)
 
Lecture Note
(last updated: 2/10/2007)