9600-1012/01 – Introduction to Molecular Simulations (UMS)
Gurantor department | IT4Innovations | Credits | 4 |
Subject guarantor | prof. RNDr. René Kalus, Ph.D. | Subject version guarantor | prof. RNDr. René Kalus, Ph.D. |
Study level | undergraduate or graduate | Requirement | Choice-compulsory type A |
Year | 2 | Semester | summer |
| | Study language | Czech |
Year of introduction | 2016/2017 | Year of cancellation | 2021/2022 |
Intended for the faculties | FMT | Intended for study types | Follow-up Master |
Subject aims expressed by acquired skills and competences
Upon the successful completion of the course, students will be able to:
- actively use basic concepts in the field of molecular simulations using Monte Carlo and Molecular Dynamics methods,
- implement simple models,
- perform computer simulations and analyse their results,
- independently extend the acquired knowledge in the field of study.
Teaching methods
Lectures
Tutorials
Summary
Students will learn the theoretical foundations of molecular modelling and will be introduced to the fields of Molecular Dynamics and Monte Carlo methods.
Compulsory literature:
Recommended literature:
Way of continuous check of knowledge in the course of semester
E-learning
Other requirements
No further requirements.
Prerequisities
Subject has no prerequisities.
Co-requisities
Subject has no co-requisities.
Subject syllabus:
1. Summary of Classical Statistical Thermodynamics, Statistical Ensembles.
2. Summary of Classical Mechanics, Equations of Motion.
3. Intramolecular and Intermolecular Interactions, Force Fields.
4. Molecular Dynamics Methods for the NVE Ensemble.
5. Molecular Dynamics Methods for other Statistical Ensembles.
6. Numerical Solvers for Equations of Motion.
7. Markov Chains, Transition Matrices, Metropolis Algorithm.
8. Pseudorandom Number Generators.
9. Monte Carlo Methods for the NVT Ensemble.
10. Monte Carlo Methods for other statistical Ensembles.
11. Convergence Accelerating Approaches (parallel tempering).
12. Summary of Quantum Mechanics and Quantum Statistical Thermodynamics.
13. Quantum Monte Carlo methods.
Conditions for subject completion
Occurrence in study plans
Occurrence in special blocks
Assessment of instruction
Předmět neobsahuje žádné hodnocení.