C7800 Computational Chemistry and Molecular Modeling I seminar

Faculty of Science
Autumn 2011 - acreditation

The information about the term Autumn 2011 - acreditation is not made public

Extent and Intensity
0/1/0. 1 credit(s) (fasci plus compl plus > 4). Type of Completion: z (credit).
Teacher(s)
prof. RNDr. Jaroslav Koča, DrSc. (lecturer)
RNDr. Petr Kulhánek, Ph.D. (lecturer)
Guaranteed by
prof. RNDr. Jaroslav Koča, DrSc.
National Centre for Biomolecular Research – Faculty of Science
Prerequisites
NOW( C7790 Computat. Chem. and Molec. I )
Basic level of general and physical chemistry. A basic knowledge in quantum chemistry is an advantage. Knowledge of UNIX operation system is advantage.
Course Enrolment Limitations
The course is also offered to the students of the fields other than those the course is directly associated with.
The capacity limit for the course is 21 student(s).
Current registration and enrolment status: enrolled: 0/21, only registered: 0/21, only registered with preference (fields directly associated with the programme): 0/21
fields of study / plans the course is directly associated with
there are 9 fields of study the course is directly associated with, display
Course objectives
At the end of the course students should be able to understand and explain how to use one of the commonly used modeling software packages.
Syllabus
  • 1. Introduction to Spartan program - http://www.wavefun.com/ (molecule building, calculation types, results analysis)
  • 2. Introduction to Gaussian program - http://www.gaussian.com/ (input data preparation, results analysis and their visualization - Molden, Molekel, VMD)
  • 3. Introduction to Amber program package - http://ambermd.org/ (preparation of studied system, equilibration, dynamics, results analysis and their visualization - VMD)
  • 4. Elaboration of independent project
Literature
  • JENSEN, Frank. Introduction to computational chemistry. 2nd ed. Chichester: John Wiley & Sons, 2007, xx, 599. ISBN 9780470011874. info
  • REMKO, Milan. Molekulové modelovanie :princípy a aplikácie. Bratislava: Slovak Academic Press, 2000, 239 s. ISBN 80-88908-62-0. info
  • LIPKOWITZ, K B and D B BOYD. Reviews in Computational Chemistry 1-9. New York: VCH Publishers, 1998. info
Teaching methods
practical exercising
Assessment methods
Fulfilling requirements are to finish a project and its defense.
Language of instruction
Czech
Further comments (probably available only in Czech)
The course can also be completed outside the examination period.
The course is taught annually.
The course is taught: every week.
The course is also listed under the following terms Autumn 2007 - for the purpose of the accreditation, Autumn 2010 - only for the accreditation, Autumn 2000, Autumn 2001, Autumn 2002, Autumn 2003, Autumn 2004, Autumn 2005, Autumn 2006, Autumn 2007, Autumn 2008, Autumn 2009, Autumn 2010, Autumn 2011, Autumn 2012, Autumn 2013, Autumn 2014, Autumn 2015, Autumn 2016, autumn 2017, Autumn 2018, Autumn 2019, Autumn 2020, autumn 2021, Autumn 2022, Autumn 2023, Autumn 2024.