Molecular Modeling with NAMD

September 30, 2015

Meeting Info

Technical: “Molecular Modeling with NAMD”

Maxim Belkin

Computational modeling of biological systems becomes an increasingly popular method to study molecular behavior at the nanoscale. NAMD is a program developed at UIUC for performing molecular dynamics (MD) simulations on a wide variety of computer systems ranging from laptops to supercomputers. We will discuss the main concepts of MD simulations and go over basic steps for setting up and running simulations with NAMD.

Lightning Research Talk: “Atomic-scale dynamics of glass-forming metallic liquids”

Abhishek Jaiswal

Bulk metallic glasses are interesting materials to explore the universality of glass transition. They are characterized by complex interactions, yet have simpler structure lacking internal degrees of freedom. In this talk, I will present my current work that utilizes MD simulations and machine learning techniques to characterize and visualize the underlying nature of dynamics in the liquid state of a model ternary Cu-Zr-Al system. I will discuss on the universal nature of dynamics between metallic glasses and other glass-forming systems including molecular, covalent bonded glasses etc.




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