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| CHIM0625-1 | Molecular mechanics and molecular dynamics
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| Duration : | 10h Th, 10h Pr |
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| Credits/ECTS : |
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| Holder(s) : | Dominique Dehareng |
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| Language : | Langue française |
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| Course contents : |
- Conformational search and geometry optimization (nuclear coordinates, potential energy of the nuclei, stationary points).
- Molecular mechanics (force field).
- Molecular dynamics (temperature, pressure, constraints).
- Monte Carlo sampling.
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| Course objective : | The aim is to provide the student with the more used techniques in molecular modelling of the large-sized systems (macromolecules). |
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| Prerequisites : | Basic Physics and Chemistry. |
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| Workshops : | Two sessions of computer-assisted modelling. |
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| Organization : | Contact the teacher. |
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| Written notes : | Available from the teacher. |
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| Assessment : | Personal homework. |
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| Contacts : | email: d.dehareng@ulg.ac.be Tel: 04 3663499 |
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