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Tutorial Details: Introduction to Biomolecular Simulation Using CHARMM

Date: Thursday, February 24, 2005, 01:00 pm - 03:00 pm
Location: 402 Walter
Instructor(s): Assistant Professor Yuk Sham, Center for Drug Design

CHARMM (Chemistry at HARvard Macromolecular Mechanics) is an academically and commercially distributed software for molecular dynamics (MD) simulations. It is used extensively to simulate the dynamic behavior of molecular and biomolecular systems as well as for free energy calculations. This tutorial will cover the fundamental theory of MD simulation and how an MD simulation can be used to study the conformational dynamics of a biomolecular system. This tutorial will also show you how to write command files for doing a simple MD simulation and how to carry out a typical analysis in CHARMM.

Prerequisites: None