Wykład 1.pdf

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Lecture 1: Introduction to MD world
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Molecular Dynamics
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Tadeusz Andruniów
Contact info
Office: Building A2, Room 18
E-mail: tadeusz.andruniow@pwr.wroc.pl
Office hours:
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Monday, 9-11 am
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Wednesday, 9-11 am
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Overview
Introduction to molecular mechanics
A taste of statistical mechanics
Basics of molecular mechanics
Force fields
Minimization
Theory behind molecular dynamics
Monte Carlo and coarse-grained approaches
Applications of MD
MD at work - molecular dynamics simulation protocol
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Suggested reading
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M.P. Allen and D.J. Tildesley,
Computer Simulation of
Liquids,
Clarendon Press, Oxford, 2006.
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C.J. Cramer,
Essentials of Computational Chemistry:
Theories and Models,
Wiley, 2004.
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J. M. Haile,
Molecular Dynamics Simulation: Elementary
Methods,
Wiley, 2004.
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About the exam
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