System and method for simulating the time-dependent behaviour of atomic and/or molecular systems subject to static or dynamic fields
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United States of America Patent
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Issued Date -
Jun 19, 2008
app pub date -
Oct 16, 2006
filing date -
Oct 16, 2006
priority date (Note) -
Abandoned
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Abstract
A method and system are disclosed for simulating the behavior of atomic and molecular scale systems. The method makes use of two (or more) embedded or mixed molecular systems, or collections of particles, that interact with each other through a mediated process, allowing the effects of the forces from one collection of particles to act on the particles in the other. The system includes a series of modules, two of which contain the simulation techniques to be used on the collections particles, one of which is to mediate between the collections, for example one module may be used to evaluate positional and/or energetic information, and one may be included to wrap around the entire molecular system to drive all of the events. The method generates representations of the molecular system that allow the user to gain an understanding of the system being simulated. The method may be applied to any molecular simulation involving more than one molecule, or any (molecular or non-molecular) system in which the simulated objects exhibit behaviors of interest that manifest on different timescales, in systems where enhanced conformational space sampling is required or in any system where the specific trajectory of some molecules is not of interest.
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