ArticleThe European physical journal. E, Soft matter2018
Implementing efficient concerted rotations using Mathematica and C code
Article in The European physical journal. E, Soft matter, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Topical Issue on Dielectric Spectroscopy Applied to Soft Matter.The European physical journal. E, Soft matter · 2020Article
- Topical Issue on Advances in Computational Methods for Soft Matter Systems.The European physical journal. E, Soft matter · 2018Article
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Authors and funding
3 authors.
Funding
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Abstract
In this article we demonstrate a general and efficient metaprogramming implementation of concerted rotations using Mathematica. Concerted rotations allow the movement of a fixed portion of a polymer backbone with fixed bending angles, like a protein, while maintaining the correct geometry of the backbone and the initial and final points of the portion fixed. Our implementation uses Mathematica to generate a C code which is then wrapped in a library by a Python script. The user can modify the Mathematica notebook to generate a set of concerted rotations suited for a particular backbone geometry, without having to write the C code himself. The resulting code is highly optimized, performing on the order of thousands of operations per second.
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Registered trials
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