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PhD course:
Advanced Course in
Modern Molecular Modeling (ACM3)
Please see
the course folder for more information about this course, a detailed description
of the lectures! (click here) 2007-2008
Course 2007/2008:
Part 4 is now finally starting!
The schedule can be downloaded by clicking here, as well as read at the end of this page
(For information about the previous course period (2006-2007), click here!)
We welcome you to take part in the PhD course block "Advanced courses in Modern
Molecular Modelling (ACM3)", which will be given at the Albanova University
Campus in Stockholm, starting November 7! The intention of the courses is to provide
theoretical background and practical experience in performing molecular modelling
with applications in materials science. The courses are open
for PhD students with a general background in Natural Science. Two double-hour
lectures are given per day, giving the possibility for long distance students
to participate. The courses are run by teachers from Theoretical Chemistry KTH,
and Physical Chemistry, SU. The following courses are given: - Molecular
Modelling: Basic Tools (8 ETCS credit points)
- Molecular Modelling: Microscopic
Concepts (8 ETCS credit points)
- Molecular Modelling: Macroscopic Concepts
(8 ETCS credit points)
- Molecular Modelling: Learning to Fly (8 ETCS credit
points)
- Molecular Modelling: Grand Applications (8 ETCS credit points)
This
course block covers a variety of aspects within Computational Modelling of Molecules
and Materials. It gives a solid basis for theoretically oriented scientists to
safely enter the field, as well as all for experimentalists realizing the value
of modelling as a complementary tool to their measurements. The set of courses
is highly comprehensive as it is given by a group of people both developing and
using advanced modelling software covering the length and time scales from atomic
dimensions/femtoseconds to micro meters/seconds and even beyond. Knowledge will
be given to build an optimal hardware (pc-cluster), to master suitable algorithms
for parallel computing of large molecular systems and to perform basic programming. The
course block comprises totally 40 ETCS points, divided to five blocks of 8 ETCS
points. The two main techniques are Quantum Chemistry (QC) and Computer simulations
(SIM), the QC part consists of three 8 ETCS point blocks whereas SIM part is made
of two blocks of 8 ETCS points of which the first contains the basic physicochemical
theory needed in simulations. A short orientation in simulations is given in the
first QC block. All courses contain plenty of practical exercises and the second
(more advanced) block of the SIM part ends with a project where both QC and SIM
methods are combined. The first two blocks are given in November/December
2007, the 3rd and 4th are given in March/April and the last course is given in
May 2008. In the pages following you can see detailed contents of the course.
Please see the course folder
for more information about this course, a detailed description of the lectures!
(click here) For questions or signing on to the course,
please contact Peter Hammar, hammar-at-theochem.kth.se 08-5537 8405. Part
1 and 2 run in parallel during November and December.
Two lectures per
day, morning 10:00-12:30, afternoon 13:30-16:00.
Wed 7 + Thu 8 Nov (Part 1: lecture notes 1 and notes 2)
Tue 13 + Wed 14 + Thu 15 Nov (Part 1: lecture notes 3, notes 4 and notes 5)
Tue 20 + Wed 21 Nov
Mon 26 + Tue 27 + Wed 28 Nov (Part 1: lecture notes 6, lecture notes 7,
lecture notes 8)
Mon 3 + Tue 4 + Wed 5 Dec (Part 1: lecture notes 9, Final assignment,
lecture notes 10)
Tue 11 + Wed 12 + Thu 13 Dec (Part 1: lecture notes 11, lecture notes 12)
Part 3 Spring 2008.
Part 4
Lectures are given in lecture room K205 (except 25/9 in K418) at the undergraduate education building (Kemiska övningslaboratoriet – KÖL), Stockholm University
Time: 10.00-12.00 and 13.00-15.00
Fri 19/9 10:00 L1 Simulation methods & Molecular Mechanics (Aatto)
Fri 19/9 13:00 L2 Method Monte Carlo (Sasha)
Wed 24/9 10:00 L3 Molecular Dynamics background (Aatto)
Wed 24/9 13:00 L4 Ewald summation, Free energy and generalised ensembles (Sasha)
Thu 25/9 10:00 L5 Molecular Dynamics techniques & applications (Aatto)
Thu 25/9 13:00 L6 MDynaMix tutorial + choice of projects (Sasha)
Wed 1/10 10:00 L7 Mesoscale modelling (Aatto)
Wed 1/10 13:00 L8 Car-Parrinello MD (Sasha)
Thu 2/10 10:00 L9 Multiscale modelling (Aatto)
Thu 2/10 13:00 L10 Quantum simulations (Sasha)
3/10 - 21/10 Project work
Thu 23/10 10:00 Presentation of projects
Part 5 Summer 2008.
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