Category Archives: Software

New PLOS Open data policy

PLOS has announced some changes to their publishing policies, and these changes are great news.  The new PLOS policies will go a significant way towards encouraging open data and open source.  Although the announcement itself is somewhat vague on the … Continue reading

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OpenAPIs for scientific instrumentation?

An interesting question from Dale Smith:  Are there OpenAPIs for remote sensing and monitoring of scientific instruments?  Dale pointed us at this very cool RSOE EDIS alert map as an example of what could be possible with distributed consumer-grade sensors … Continue reading

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Playing with MultiGraph

I’ve been playing around with a cool JavaScript library called MultiGraph which lets you interact with graphical data embedded in a blog post.   The data format is a simple little xml file called a “MUGL“.   Here’s a sample … Continue reading

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SimThyr – simulation software for pituitary thyroid feedback

This is a bit outside our normal area of expertise, but it looks interesting. Thyroid hormones play an important role in metabolism, growth and differentiation. Therefore, exact regulation of thyroid hormone levels is vital for most organisms. The mechanism for the feedback … Continue reading

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Reversible Random Number Generators

This news comes by way of John Parkhill, my new colleague here at Notre Dame. William G. Hoover (of the Nosé-Hoover Thermostat) and Carol G. Hoover issued a $500 challenge on arXiv to generate a time-reversible random number generator.  The … Continue reading

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Relax – Molecular dynamics by NMR data analysis

Edward d’Auvergne pointed out the relax program, which looks like a useful way to connect experimental NMR spectra with molecular dynamics simulations. relax is designed for the study of molecular dynamics of organic molecules, proteins, RNA, DNA, sugars, and other … Continue reading

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Overture – A C++ toolkit for Solving PDEs in Complex Geometries

This looks useful!   The partial differential equations (PDEs) we solve in my lab are the equations of motion for atoms in molecular dynamics.  These are relatively easy to integrate numerically.  Lots of labs work with harder PDE problems  (like … Continue reading

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SASSIE – Create atomistic models from Small Angle scattering data

Here’s a neat bit of “bridge” or “glue” software for today – SASSIE is a python-based suite for creating atomistic models of molecular systems in order to compare those models directly to data from small-angle X-ray scattering (SAXS) and small-angle … Continue reading

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Jmol goes JavaScript

About 10 years ago, I turned the Jmol project over to a series of fantastic lead developers (Jmol programmers regenerate in different bodies just like Doctor Who does).  Since then, the aspect of the new work on Jmol that has … Continue reading

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Octopus – A cool open source TDDFT code

I just found out about Octopus, a quantum mechanics package that does time-dependent density functional theory (TDDFT) calculations using pseudopotential approximations. It works in parallel using MPI and OpenMP and scales to tens of thousands of processors. It also has … Continue reading

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