[Pkg-scicomp-devel] Packaging OpenMM (Molecular Dynamics) for Debian

[Robert McGibbon]

Hey Guys,

I'm new to this list, so I apologize in advantage if I violate any of the list protocols (bottom vs. top posting, etc). I'm wondering what would be required to package a new scientfic library for Debian. OpenMM is a library for molecular simulations -- things like atomistic studies of the dynamics proteins and other biomolecules. It's developed at Simbios, the NIH National Center for Physics-Based Simulation of Biological Structures at Stanford University. Some of the components are covered under the LGPL and others are released under the MIT license. The package has been in development since 2008, and is currently at version 5.2. Version 4 was documented in a paper in the Journal of Chemical and Computation (paywalled here http://pubs.acs.org/doi/abs/10.1021/ct300857j. If anyone would like a reprint of the paper, just ask and I can send one).

The project's home page is here https://simtk.org/home/openmm, and active development is on github here https://github.com/SimTk/openmm.

It appears that perhaps someone has started working on building the package, but the effort looks abandoned.
http://anonscm.debian.org/viewvc/debichem/experimental/openmm/debian/

-Robert
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