Informatics for Chemists
Computer architecture:
Software/hardware hierarchy, parts and pieces, processors and memories,
peripherial devices.
Computer networks: Hardware and software, open system
interconnect model, ethernet and local area network.
Internet: Transmission protocols; world wide web, uniform
resource locator; languages, scripts and editors.
Data: data types and data structures; graphical information;
file formats.
Molecular modelling: How are chemical structures stored in the
computer ? Connectivity tables, atomic coordinates, hierarchy of
molecular objects, force fields and internal coordinates.
Potential energy surfaces: How to find stable structures by
energy minimisation.
Quantum chemical methods: Structure of the computational
problem, semiempirical methods (NDDO, AM1, INDO/S), advantages compared
to force fields.
UNIX (LINUX): Functions of an operating system, users and
directories, directory tree.
Algorithms: Definition, top-down design, selection, repetition
of steps; algorithms for searching as example; classification w.r.t.
running time as a function of problem size.
Data types and structures: Array, pointer, linked list, stack,
queue, tree.
Programming in C: Library functions, loops (for, while,
do-while), operators (logical, unary, mathematical, relational), data
types for C.
Steps in programming, debugging.
Computer exercises
Windows environment: Creating a web page by HTML; Chemistry
in the World Wide Web
Molecular Modelling using the HYPERCHEM software; MATHEMATICA
applications.
LINUX environment: Introduction into UNIX (LINUX) - Concepts and
tools; elements of programming using C as an example.
Literature:
J. Sauer, Hand-out: "Informatik für
Chemiker", Humboldt-Universität, Berlin 2002.
L. Goldschlager and A. Lister, "Computer Science - A Modern
Introduction", Prentice-Hall International, London 1988.
C. J. Cramer, "Essentials of Computational Chemistry, Theory
and Models", Wiley 2002.
B. W. Kernighan, D. M. Ritchie, " The C Programming Language, Second
Edition, ANSI C", Prentice Hall International, London 1990.
P. Aitken, B, Jones, "Teach yourself C in 21 Days", SAMS Publishing,
Camel 1992