Objective
The project is based on the results of the initial Marie Curie Individual Fellowship during which we have developed the simulation scheme consisting in intertwining the short interval of standard molecular dynamics simulation with the longer interval of li nearly predicted dynamics with the overall speed-up close to 6 in comparison to standard molecular dynamics simulations of a system consisting of a few hundred flexible oxygen molecules. During the reintegration phase we would like to understand better the open methodological questions of the approach. The first methodological question which will be studied is the (linear) predictability of the systems simulated with and without the cut-off, as we have empirically found that the mean square 1-step predictio n error of the system simulated without the cut-off is by two orders of magnitude lower. The other methodological question is the comparison of the linearly predicted molecular dynamics trajectory against its extrapolation based on a Taylor series. As we h ave found that the linear prediction approach provides the trajectory which is much closer to "real" trajectory, we will investigate the relation between the two. As the second part of the project we will implement the method into the gen eric simulation package and will test the efficiency of the method in simulations of the molecules of applied importance. The application of the method to more complex molecules and molecular fragments (towards the ultimate goal - proteins and DNA) will be tried and the limits of the approach will be outlined. During the second part of the project we will study the possibility to accelerate molecular dynamics simulations by using other non-traditional simulation techniques (playing the role of "vir tual dynamics"), such as autoregressive modelling and, cellular automata. We will apply the autoregressive modelling to simulate stochastic force in the simulation of polymer liquids.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- natural sciences biological sciences genetics DNA
- natural sciences biological sciences biochemistry biomolecules proteins
- natural sciences chemical sciences polymer sciences
- natural sciences physical sciences molecular and chemical physics
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Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
FP6-2002-MOBILITY-11
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Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Coordinator
KOSICE
Slovakia
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.