Computers in chemical laboratory and basics of programming 1200-1WSPPL3
HyperChem package - its description and basic functions. The construction of chemical molecules, their visualization. Determination of the molecular parameters (dimensions, valence angles).
Examplification of simple calculations of the charge distribution in a molecules, simulation of IR spectra, normal modes. The molecule-molecule interactions simulation. Molecular dynamics simulation of motion of molecules.
Flowcharts of algorithms. Construction of algorithms featuring loops and branching of algorithms.
Elements of FORTRAN language: types of variables, indexing, INPUT-OUTPUT commands, DO loops, logical operations, relational operands.
Writing codes in FORTRAN.
Simple numerical problems and their solution by computer programming. Writing the source codes and their execution. The problems of numerical stability of algorithms.
Type of course
Mode
Prerequisites (description)
Learning outcomes
Improvement the ability of use the chemistry-oriented programs and the use of the chemical databases. Skills of writing simple codes as well as the modification of existing program codes.
Skills of computer techniques used in the chemical laboratory.
Assessment criteria
Short tests during the course – evaluation of the skills
Practical placement
Does not concern
Bibliography
1. Metody numeryczne Zenon Fortuna, Bohdan Macukow, Janusz Wąsowski WNT 2006
2. Lekcja programowania Brian W. Kernighan , Rob Pike WNT 2002.
3. Programowanie od podstaw Adrian Kingsley-Hughes Wydawnictwo Helion , 2005
4. Podstawy obliczeń chemicznych z programami komputerowymi, W. Ufnalski WNT 1999
Additional information
Information on level of this course, year of study and semester when the course unit is delivered, types and amount of class hours - can be found in course structure diagrams of apropriate study programmes. This course is related to the following study programmes:
Additional information (registration calendar, class conductors, localization and schedules of classes), might be available in the USOSweb system: