MOLSIMU · MOLECULAR SIMULATIONS

Final Activity Report Summary - MOLSIMU (Molecular simulations)

Molecular Dynamics, Monte Carlo and more generally simulation techniques are nowadays well accepted theoretical tools to predict numerically the physical properties and dynamical behaviour of materials by using realistic models solved using high performance computers. The existence of a common culture, an increasing larger number of applications, their success in the modelling of matter, as well as the strong need for further technological developments lead to a significant growth in Europe of the number of laboratories involved in simulation studies at the molecular level, with a large number of postgraduate students and postdoctoral researchers each year starting a research project involving atomistic simulation techniques. This project answered to the increased training needs in the fields by providing a coherent, coordinated and efficient programme of activities to teach the corresponding techniques at different levels, from the basic ones to the more advanced. The programme run on a year basis two "Methods in/Understanding" Molecular Simulation schools providing general overviews with hands-on introduction to molecular simulation methods, a series of one/two weeks "hands-on" tutorials, each focused on a unique molecular simulation method with hands-on sessions on one (or more), very specific, associated code(s) and, finally, one major event, a Summer School on advanced topics in Molecular Simulations. The former, larger, events, three Winter Schools in Amsterdam and four Summer Schools in UK (Cardiff and Sheffield), tackled similar topics and objectives, the primary target being first year phd students starting a phd project in the area of computational science. The focus of both schools has been on statistical mechanics and phase transition in soft matter by classical MonteCarlo and Molecular Dynamics methods, with Amsterdam giving more space to advanced methods for free energy calculations and Sheffield giving students the option to choose between three specialised courses for (i) biomolecular, (ii) mesoscale and (iii) first-principles simulations. The schools included afternoon practical sessions, which have given to all students the possibility of experiencing on simple test cases the basic key algorithms used in simulations as well an overview and first contact with general purpose -complex- simulation codes which are freely available to the scientific community. Some 22 tutorials were organised by ENS-Lyon. A large majority focused on ab-initio molecular simulation methods based on Density Functional Theory to study electronic properties, dynamics with the Car-Parrinello approach, and spectroscopic properties of liquids, solids and of systems at the nanoscale. All the leading European groups which are currently offering the possibility to use freely their own code (like ABINIT, CPMD, CP2K, DP, EXC, KKR-ASA, Quantum-Espresso, SIESTA, VASP, ...) have participated with at least one tutorial. Also, at least one tutorial per year was dedicated to techniques for scientific software development, parallel programming using message passing paradigms (like MPI and Open-MP). A number of tutorials covered methods for advanced Monte Carlo and Molecular Dynamics, including techniques for rare events simulations, applied to polymers, soft matter and biomolecules, with focus on codes like Espresso, GROMOS and NAMD for classical simulations. Finally a few tutorials took place with emphasis on mesoscale simulations with approaches with either particle or grid techniques. The special event of the project, the Summer School "CSCM2005 - Computer Simulations in Condensed Matter: from Materials to Chemical Biology." took place at the "Ettore Majorana Foundation and Centre for Scientific Culture" in Erice(Italy). The Course provided some 150 students/participants with an up-to-date overview of possibly all technical advances of computer simulation in statistical mechanics, giving a fair glimpse to the domains of interesting applications. The program consisted of 4 hours of general lectures in the morning followed by 3 seminars on applied topics in the afternoon for a total of 44 lectures and 24 seminars.

Data: CORDIS, © European Union