FSK3523 Advanced Molecular Dynamics 5.0 credits

This course treats advanced molecular dynamics (MD) methodology for classical simulations of liquids, polymers and proteins. MD simulations provide atomistically detailed information on structural and dynamic quantities, but often at a high computational cost. As vibrations of atoms need to be captured, time steps are in the order of femtoseconds, whereas the time scales of interest are often in the microsecond to second range. This has three main implications. Efficient software and hardware is required, using for instance stream computing (on e.g. GPUs). You always need to carefully check the convergence of properties of interest. And if convergence can not be reached, you might need to use methods to improve sampling, such as free energy calculations and coarse-graining. These topics will be covered in lectures, reading of literature and computer labs.

After completion of the course, the student should be able to:

• set up simulations of liquids, polymers and proteins
• analyze structural and dynamic properties
• assess the quality of sampling and be aware of methods to improve sampling
• set up free energy calculations
• apply systematic coarse-graining

Admitted as a PhD student

Basic knowledge of molecules and statistical mechanics / thermodynamics

(the course includes a brief introduction to Molecular Dynamics and force fields)

Access to a laptop or computer

D. Frenkel & B. Smit, Understanding Molecular Simulation

H.J.C. Berendsen, Simulating the Physical World

Selected articles

If the course is discontinued, students may request to be examined during the following two academic years.

• PRO1 - Project Work, 5.0 credits, grading scale: P, F

Based on recommendation from KTH’s coordinator for disabilities, the examiner will decide how to adapt an examination for students with documented disability.

The examiner may apply another examination format when re-examining individual students.

Berk Hess

• All members of a group are responsible for the group's work.
• In any assessment, every student shall honestly disclose any help received and sources used.
• In an oral assessment, every student shall be able to present and answer questions about the entire assignment and solution.