| EPSRC Reference: |
EP/J01298X/1 |
| Title: |
Adaptive QM/MM simulations |
| Principal Investigator: |
Csanyi, Professor G |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Engineering |
| Organisation: |
University of Cambridge |
| Scheme: |
Standard Research |
| Starts: |
01 October 2011 |
Ends: |
30 June 2012 |
Value (£): |
6,800
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| EPSRC Research Topic Classifications: |
| New & Emerging Comp. Paradigms |
Software Engineering |
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| EPSRC Industrial Sector Classifications: |
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| Related Grants: |
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| Panel History: |
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Summary on Grant Application Form |
Increasing the size and complexity of atomistic systems in molecular simulations
is the driving force behind development of multi-scale techniques which
describe different regions of the system at different levels of
theory, e.g. using quantum mechanics (QM) where high accuracy is necessary and
Molecular Mechanics (MM) where such a lower level of description is adequate, but
taking advantage of the high speed of MM models is essential due to the overall size of the system.
Chemical processes such as reactant transport, diffusion,
membrane transport, ionic conductance, corrosive fracture of materials
or solvated chemical reactions, when modelled using such a QM/MM approach
all require reassignment of the QM and MM regions during the course of the
simulation. There is a unique opportunity to bring together three
participants, each of whom are in possession of an essential
component, to implement and widely disseminate a novel software tool.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.cam.ac.uk |