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

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

The Colour Flows Back: Intention and Interpretation in Literature and in Everyday Action

The notion of the author’s intention is logically tied to the interpretation we give to her work as the notion of the agent’s intention is logically tied to the interpretation we give to her action. When we find a discrepancy between what the author or agent says and the meaning we find in her work or the sense we make of what she does, this does not show that the intention is irrelevant in determining this meaning or sense. As Frank Cioffi has argued, we are rather favouring one criterion of intention over another. Taking a close look at the early criticism surrounding The Turn of the Screw I draw attention to this phenomenon—much discussed by Wittgenstein—of favouring one criterion of intention over another. Because Wittgenstein’s views, though mentioned frequently, are still ill-understood, I go on to tease out the philosophical assumptions that lurk in the background of disputes about the relevance of intention for interpretation