Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method

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2013-01-01
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Windus, Theresa
Gaenko, Alexander
Windus, Theresa
Sosonkina, Masha
Gordon, Mark
Gordon, Mark
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Ames Laboratory
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Ames Laboratory
Abstract

The design and development of scientific software components to provide an interface to the effective fragment potential (EFP) methods are reported. Multiscale modeling of physical and chemical phenomena demands the merging of software packages developed by research groups in significantly different fields. Componentization offers an efficient way to realize new high performance scientific methods by combining the best models available in different software packages without a need for package readaptation after the initial componentization is complete. The EFP method is an efficient electronic structure theory based model potential that is suitable for predictive modeling of intermolecular interactions in large molecular systems, such as liquids, proteins, atmospheric aerosols, and nanoparticles, with an accuracy that is comparable to that of correlated ab initio methods. The developed components make the EFP functionality accessible for any scientific component-aware software package. The performance of the component is demonstrated on a protein interaction model, and its accuracy is compared with results obtained with coupled cluster methods.

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Reprinted (adapted) with permission from Journal of Chemical Theory and Computation 9 (2013): 222, doi:10.1021/ct300614z. Copyright 2013 American Chemical Society.

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