Comments
Description
This course discusses modern methods for simulations of molecular systems, with examples and applications.
Topics:
- force-fields
- integrators
- electrostatic treatment
- implicit & explicit solvent methods
- simulations in different thermodynamic ensembles
- Molecular Dynamics
- Langevin Dynamics
- Equilibrium data analysis, kinetics
- Enhanced Sampling
- Free energy perturbation
- coarse-graining
- machine-learning methods
- exploration of free energy landscapes
- Normal Mode Analysis
- Monte Carlo simulations
- parallel tempering
Requirements:
- Basic knowledge of statistical mechanics
- Basic programming in python or related
The first part of the course is also offered within the module „Molecular simulation I“ of the Master’s program in Computational Sciences.
32 Class schedule
Regular appointments
Mon, 2023-10-16 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Mon, 2023-10-23 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Mon, 2023-10-30 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Mon, 2023-11-06 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Mon, 2023-11-13 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Mon, 2023-11-20 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Mon, 2023-11-27 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Mon, 2023-12-04 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Mon, 2023-12-11 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Mon, 2023-12-18 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Mon, 2024-01-08 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Mon, 2024-01-15 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Mon, 2024-01-22 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Mon, 2024-01-29 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Mon, 2024-02-05 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Mon, 2024-02-12 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Wed, 2023-10-18 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Wed, 2023-10-25 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Wed, 2023-11-01 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Wed, 2023-11-08 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Wed, 2023-11-15 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Wed, 2023-11-22 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Wed, 2023-11-29 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Wed, 2023-12-06 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Wed, 2023-12-13 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Wed, 2023-12-20 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Wed, 2024-01-10 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Wed, 2024-01-17 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Wed, 2024-01-24 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Wed, 2024-01-31 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
Wed, 2024-02-07 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
1.3.48 Seminarraum T3 (Arnimallee 14)
Wed, 2024-02-14 12:00 - 14:00
Lecturers:
Univ.-Prof. Dr. Cecilia Clementi
Location:
0.1.01 Hörsaal B (Arnimallee 14)
