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Lecturer(s)
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Kolafa Jiří, prof. RNDr. CSc.
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Course content
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Basics of molecular modeling. Student project: simulation of behavior of simple molecular system.
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Learning activities and teaching methods
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Monological explanation (lecture, presentation,briefing), Self-study (text study, reading, problematic tasks, practical tasks, experiments, research, written assignments)
- Class attendance
- 28 hours per semester
- Semestral paper
- 40 hours per semester
- Preparation for exam
- 55 hours per semester
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Learning outcomes
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Master: basics of molecular modeling.
To simulate behavior of simple molecular system.
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Prerequisites
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knowledge of high school chemistry
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Assessment methods and criteria
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Oral exam, Practical demonstration of acquired skills
Developing MC/MD simulation in an arbitrary programming language.
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Recommended literature
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D. Frenkel; B. Smit. Understanding Molecular Simulation. Academic Press, 2002.
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M. P. Allen; D. J. Tildesley. Computer Simulation of Liquids. Clarendon Press, Oxford, 2002.
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Nezbeda I Kolafa J Kotrla M. Úvod do počítačových simulací metody Monte Carlo a molekulární dynamiky. Nakladatelství Karolinum, Univerzita Karlova v Praze., 2003.
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