Unit THEORETICAL METHODS FOR MOLECULAR DYNAMICS
- Course
- Chemical sciences
- Study-unit Code
- GP004037
- Curriculum
- In all curricula
- Teacher
- Andrea Lombardi
- Teachers
-
- Andrea Lombardi
- Hours
- 42 ore - Andrea Lombardi
- CFU
- 6
- Course Regulation
- Coorte 2021
- Offered
- 2022/23
- Learning activities
- Affine/integrativa
- Area
- Attività formative affini o integrative
- Academic discipline
- CHIM/03
- Type of study-unit
- Opzionale (Optional)
- Type of learning activities
- Attività formativa monodisciplinare
- Language of instruction
- English
- Contents
- The course provides the background knowledge of methods of molecular dynamics.
Survey of classical mechanics. Coordinate systems.
Potential energy landscapes. Microcanonical and canonical molecular dynamics simulations.
Collision dynamics - Reference texts
- Lecture notes and references will be provided by the teacher
- Educational objectives
- Background knowledges of basic and advanced methods and mathematical and computational tools of molecular dynamics,
from classical (many-body) and quantum (few-body) viewpoints. Practical sessions will be dedicated to parctical applications - Prerequisites
- The background knowledge acquired in the courses of Physycs, Mathematics and "Fondamenti di Chimica Quantistica" are required for a successful completion of the course
- Teaching methods
- Lectures covering all the arguments of the course. Practical sessions will be carried out on the main arguments of the course, using laptop computers
- Other information
- Period: October-December 2022.
Where: Library room, third floor of the Dipartimento di Chimica Biologia e Biotecnologie, Via Elce di Sotto 8 - Learning verification modality
- Seminar presentation (lasting approximately 30/40 minutes) about one of the arguments of the syllabus and questions.
For information about support to students with disabilities see http://www.unipg.it/disabilita-e-dsa - Extended program
- Survey of classical mechanics for molecular dynamics. Coordinate systems. Normal modes.
Potential energy landscapes of clusters and complex molecules. Zero-gradient points and their
classification and representation. Hessian matrix. Steepest descent pathways.
Microcanonical and canonical molecular dynamics simulations.
Collision dynamics: classical and quantum approaches. Reactive collision dynamics: coordinates
and basis sets. Laboratory sessions