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国际暑期讲习班-理解分子模拟
发布时间:2018-05-30文章来源:

INTERNATIONAL SUMMER SCHOOL:
UNDERSTANDING MOLECULAR SIMULATION
Institute of Physics, Chinese Academy of Sciences, Beijing
July 29 – August 5 2018
Organizers:
Daan Frenkel (University of Cambridge, UK)
Ignacio Pagonabarraga (CECAM, Switzerland)
Jure Dobnikar (Institute of Physics, CAS, Beijing)
James Daniel Farrell (Institute of Physics, CAS, Beijing)
School secretary:
Xie Zhaoping (Institute of Physics, CAS, Beijing)

This is a week-long school that offers a program focusing on numerical techniques for the study of properties of many-particle systems. It targets PhD and postdoctoral researchers who want to learn these techniques to study topics in physics, chemistry or biology. The course may also be followed by advanced BSc or MSc students. It offers a recap of the statistical mechanics relevant for molecular simulation and addresses basic and advanced simulation techniques including Monte Carlo, molecular dynamics, free energy calculations, rare events and coarse graining without discussing particular software packages.
The school consists of an integrated program of lectures and hands-on exercises. The book ``Understanding Molecular Simulation'' by Frenkel and Smit will provide the basis of the lectures. This will be supplemented by exercise handouts and copies of the lecture slides. A poster session will provide the participants an opportunity to present their research in an informal setting.
There will be two special additional topics, one on machine learning and its applications in condensed matter and biological physics and the second one on mesoscopic modelling of the colloidal interactions and the fluid flow.
The school will provide shared accommodation close to the venue for the participants. There is no registration fee. In order to participate, or if you require further information, please send an email to Xie Zhaoping at zpxie@iphy.ac.cn. Including your CV, background, a brief description of why you want to attend and what do you expect from the school. Please mention your programming experience, research interests, and whether you plan to bring your own laptop with you. We will inform the participants about their acceptance by the end of June.


SCHOOL SCHEDULE

The exercises will be done in Python programming language. We will distribute material needed to learn Python before the school and will have an introductory session on technical aspects of programming in Python.

Date

Activity

Lecturer

Sunday
July 29th
Arrival
Preparatory session: Programming in Python
James Farrell (IoP CAS)
Monday
July 30th
Introduction Statistical Thermodynamics;
Monte Carlo & Molecular Dynamics Basic Techniques & Ensembles
Daan Frenkel
(U. Cambridge)
Tuesday
July 31st
Free Energy and Phase Equilibria
Coding Intro (Python, Compiling, Running)
Daan Frenkel
(U. Cambridge)
Wednesday
August 1st
Advanced MC: Gibbs Ensemble, Biased Sampling Methods, Lattice Models Daan Frenkel
(U. Cambridge)
Thursday
August 2nd
Advanced MD: Constraints, Rare events
Coding: g(r), correlations
Erik Luijten  (Northwestern U.)
Friday
August 3rd
Modelling long range interactions: electrostatics
Mesoscopic modelling of fluid flow
Erik Luijten  (Northwestern U.)
Ignacio Pagonabarraga (CECAM)
Mincheng Yang (IoP CAS)
Saturday
August 4th
Machine learning / Exercise class: big data set, extract correlations; train simple neuron net Alpha Lee (U. Cambridge)
Sunday August 5th SOCIAL PROGRAM / DEPARTURE
下载附件>> Molecular_Simulations_Summer_School_2018_改.pdf
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