PřF:C7790 Computat. Chem. and Molec. - Course Information

C7790 Computational Chemistry and Molecular Modeling I

Extent and Intensity

1/0/0. 2 credit(s). Recommended Type of Completion: zk (examination). Other types of completion: k (colloquium).

Teacher(s)

prof. RNDr. Jaroslav Koča, DrSc. (lecturer)

Guaranteed by

prof. RNDr. Jaroslav Koča, DrSc.
Chemistry Section – Faculty of Science

Course Enrolment Limitations

The course is also offered to the students of the fields other than those the course is directly associated with.

fields of study / plans the course is directly associated with

there are 23 fields of study the course is directly associated with, display

Course objectives

Basic methods to calculate energy of a molecular system. Description of molecular geometry by Cartesian and internal coordinates. Molecular mechanics. Basic interactions and their expression. Quantum chemistry methods. Energy minimization, relaxation, constraints and restraints, driving. Basic categories of minimization techniques, their advantages and limitations. Potential energy hypersurfaces (PES). Stationary points on PES. Program SPARTAN. Basic functions. How to study conformational behavior. How to calculate structure and energy. Computer assited organic synthesis. Program PEGAS.

Language of instruction

Czech

Further Comments

The course can also be completed outside the examination period.
The course is taught annually.
The course is taught: every week.

Listed among pre-requisites of other courses

• C7800 Introduction to Molecular Modelling - Exercise
  NOW(C7790)  
• C9926 Problems and issues of molecular modeling
  C7790  
• FB810 Problems and Issues of Molecular Modeling
  C7790  

• Enrolment Statistics (Autumn 2000, recent)
  
• Permalink: https://is.muni.cz/course/sci/autumn2000/C7790