# Molecular modeling

Course Code : | 1001WETMOM |

Study domain: | Chemistry |

Academic year: | 2017-2018 |

Semester: | 2nd semester |

Sequentiality: | Min. 8/20 for 'Fundamentals of chemistryI', 'Fundamentals of chemistry II', 'Organical chemistry I', 'Applied Linenar Algebra', 'Applied Calculus', 'Physics I' and 'Computer skills and statistical processing of measurements' |

Contact hours: | 30 |

Credits: | 3 |

Study load (hours): | 84 |

Contract restrictions: | No contract restriction |

Language of instruction: | Dutch |

Exam period: | exam in the 2nd semester |

Lecturer(s) | Wouter Herrebout |

### 1. Prerequisites *

At the start of this course the student should have acquired the following competences:

an active knowledge of

general notion of the basic concepts of

specific prerequisites for this course

an active knowledge of

- Dutch

- English
- other languages

- general knowledge of the use of a PC and the Internet

general notion of the basic concepts of

data analysis, numerical approaches

specific prerequisites for this course

none

### 2. Learning outcomes *

- the student has knowledge of and insight in the different models and methods used in molecular modelling and can summarize the most important (dis)avdavantages of all of them.
- the student has knowledge of and insight in the different physical and mathematical approximations used in molecular modelling algorithms, and has some knowlelege of their implementation in a high performance computing environment.

### 3. Course contents *

intermolecualr forces, molecular mchanics, potential energy surfaces, statistical themrodynamics, Monte Carlo imulations, Molecular Dynamics simulations, quantum chemistry for dummies.

### 4 International dimension*

The course has an international dimension.

### 5. Teaching method and planned learning activities

Class contact teachingLectures Practice sessions Seminars/Tutorials

Personal workExercises Assignments Individually Assignments In group Case studies Individually Case studies In group

Directed self-study

ProjectIndividually

ProjectIn group

Personal work

Directed self-study

Project

Project

### 6. Assessment method and criteria

ExaminationOral without written preparation Open book Open-question Practical examination

Continuous assessmentExercises Assignments Case studies Process Evaluation Participation in classroom activities

Self-directed assessmentPeer-assessment

Written assignmentWith oral presentation Without oral presentation

Continuous assessment

Self-directed assessment

Written assignment

### 7. Study material *

#### 7.1 Required reading

**7.2 Optional reading**

The following study material can be studied voluntarily :Software needed for case studies will be offered thorug UA site license

Hinchliffe, Molecular Modelling for Beginners, Second edition, Wiley

### 8. Contact information *

Wouter Herrebout, Campus Groenenborgerlaan, lokala V023, wouter.herrebout@uantwerpen.be, 03/2653373